2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene

C63H47BrF16IN11O2 — CID 159051089

IUPAC2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(I)cc1.Fc1cccc(Cc2ccc(C(F)(F)F)cc2)c1-c1nn[nH]n1.N#Cc1c(F)cccc1Cc1ccc(C(F)(F)F)cc1.N#Cc1c(N)cccc1F.OCCBr.OCCn1nnc(-c2c(F)cccc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H14F4N4O.C15H10F4N4.C15H9F4N.C7H4F3I.C7H5FN2.C2H5BrO/c18-14-3-1-2-12(15(14)16-22-24-25(23-16)8-9-26)10-11-4-6-13(7-5-11)17(19,20)21;16-12-3-1-2-10(13(12)14-20-22-23-21-14)8-9-4-6-11(7-5-9)15(17,18)19;16-14-3-1-2-11(13(14)9-20)8-10-4-6-12(7-5-10)15(17,18)19;8-7(9,10)5-1-3-6(11)4-2-5;8-6-2-1-3-7(10)5(6)4-9;3-1-2-4/h1-7,26H,8-10H2;1-7H,8H2,(H,20,21,22,23);1-7H,8H2;1-4H;1-3H,10H2;4H,1-2H2
InChIKeyJXGVFFCTNZGLJB-UHFFFAOYSA-N
MW1500.92 g/mol
LogP15.97
Rot. Bonds11

About 2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene

2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene (PubChem CID 159051089) has the molecular formula C63H47BrF16IN11O2 and a molecular weight of 1500.92 g/mol. Its IUPAC name is 2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene
PubChem CID159051089
Molecular FormulaC63H47BrF16IN11O2
Molecular Weight1500.92 g/mol
Exact Mass1499.19
IUPAC Name2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(I)cc1.Fc1cccc(Cc2ccc(C(F)(F)F)cc2)c1-c1nn[nH]n1.N#Cc1c(F)cccc1Cc1ccc(C(F)(F)F)cc1.N#Cc1c(N)cccc1F.OCCBr.OCCn1nnc(-c2c(F)cccc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H14F4N4O.C15H10F4N4.C15H9F4N.C7H4F3I.C7H5FN2.C2H5BrO/c18-14-3-1-2-12(15(14)16-22-24-25(23-16)8-9-26)10-11-4-6-13(7-5-11)17(19,20)21;16-12-3-1-2-10(13(12)14-20-22-23-21-14)8-9-4-6-11(7-5-9)15(17,18)19;16-14-3-1-2-11(13(14)9-20)8-10-4-6-12(7-5-10)15(17,18)19;8-7(9,10)5-1-3-6(11)4-2-5;8-6-2-1-3-7(10)5(6)4-9;3-1-2-4/h1-7,26H,8-10H2;1-7H,8H2,(H,20,21,22,23);1-7H,8H2;1-4H;1-3H,10H2;4H,1-2H2
InChIKeyJXGVFFCTNZGLJB-UHFFFAOYSA-N
XLogP15.97
TPSA212.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001500.92
LogP ≤ 515.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene with MolForge

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Related Compounds

CID 160768879
CID 160768879
5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 157133438
5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 159309326
2-(2H-tetrazol-5-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 159208461
5-(2,6-difluorophenyl)-2-ethyltetrazole
CID 143805433
2-[5-(2-aminophenyl)tetrazol-2-yl]ethanol
CID 135371573
(1-methylpyrazol-4-yl)boronic acid;2-(1-methylpyrazol-4-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 158413987
2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol
CID 158758174
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 69021036
N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 146734891
1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]butan-2-ol
CID 158381907
4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 159846628

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene?
The IUPAC name of 2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene (CID 159051089) is 2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(I)cc1.Fc1cccc(Cc2ccc(C(F)(F)F)cc2)c1-c1nn[nH]n1.N#Cc1c(F)cccc1Cc1ccc(C(F)(F)F)cc1.N#Cc1c(N)cccc1F.OCCBr.OCCn1nnc(-c2c(F)cccc2Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene?
The InChIKey is JXGVFFCTNZGLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N4O.C15H10F4N4.C15H9F4N.C7H4F3I.C7H5FN2.C2H5BrO/c18-14-3-1-2-12(15(14)16-22-24-25(23-16)8-9-26)10-11-4-6-13(7-5-11)17(19,20)21;16-12-3-1-2-10(13(12)14-20-22-23-21-14)8-9-4-6-11(7-5-9)15(17,18)19;16-14-3-1-2-11(13(14)9-20)8-10-4-6-12(7-5-10)15(17,18)19;8-7(9,10)5-1-3-6(11)4-2-5;8-6-2-1-3-7(10)5(6)4-9;3-1-2-4/h1-7,26H,8-10H2;1-7H,8H2,(H,20,21,22,23);1-7H,8H2;1-4H;1-3H,10H2;4H,1-2H2.
What are the key properties of 2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene?
2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene has a molecular weight of 1500.92 g/mol, XLogP of 15.97, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluorobenzonitrile;2-bromoethanol;2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]benzonitrile;5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole;2-[5-[2-fluoro-6-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol;1-iodo-4-(trifluoromethyl)benzene is sourced from PubChem (CID 159051089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).