1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride

C43H31ClF10N2 — CID 160953164

IUPAC1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride
SMILESCl.NC(Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1.[C-]#[N+]C(Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H14F5N.C21H16F5N.ClH/c1-28-21(14-15-5-3-2-4-6-15,16-7-9-19(23)10-8-16)17-11-18(22(25,26)27)13-20(24)12-17;22-18-8-6-15(7-9-18)20(27,13-14-4-2-1-3-5-14)16-10-17(21(24,25)26)12-19(23)11-16;/h2-13H,14H2;1-12H,13,27H2;1H
InChIKeyXNLMMYQMKHBOJH-UHFFFAOYSA-N
MW801.17 g/mol
LogP12.24
Rot. Bonds8

About 1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride

1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride (PubChem CID 160953164) has the molecular formula C43H31ClF10N2 and a molecular weight of 801.17 g/mol. Its IUPAC name is 1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride.

Molecular Properties

Compound Name1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride
PubChem CID160953164
Molecular FormulaC43H31ClF10N2
Molecular Weight801.17 g/mol
Exact Mass800.20
IUPAC Name1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride
SMILESCl.NC(Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1.[C-]#[N+]C(Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H14F5N.C21H16F5N.ClH/c1-28-21(14-15-5-3-2-4-6-15,16-7-9-19(23)10-8-16)17-11-18(22(25,26)27)13-20(24)12-17;22-18-8-6-15(7-9-18)20(27,13-14-4-2-1-3-5-14)16-10-17(21(24,25)26)12-19(23)11-16;/h2-13H,14H2;1-12H,13,27H2;1H
InChIKeyXNLMMYQMKHBOJH-UHFFFAOYSA-N
XLogP12.24
TPSA30.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.17
LogP ≤ 512.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanimine
CID 143471976
4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide
CID 140553227
1,1,2-triphenylethanamine;hydrobromide
CID 175347021
1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine
CID 74065137
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 173297949
1-(4-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 114833903
1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane
CID 160569703
1,1,1,2-tetrafluoro-3-phenylpropan-2-amine
CID 174465813
acetylene;1-fluoro-3-[(1R)-1-(4-fluorophenyl)-2-phenylethyl]-5-(trifluoromethyl)benzene;(2S)-4,4,4-trifluoro-2-hydroxybutanamide
CID 143472103
4-(4-fluorophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,2,3-trimethyl-5-phenylpentanamide
CID 151600918
2-(3-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 62621068

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride?
The IUPAC name of 1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride (CID 160953164) is 1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride.
What is the SMILES notation for 1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride?
The canonical SMILES for 1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride is Cl.NC(Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1.[C-]#[N+]C(Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride?
The InChIKey is XNLMMYQMKHBOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5N.C21H16F5N.ClH/c1-28-21(14-15-5-3-2-4-6-15,16-7-9-19(23)10-8-16)17-11-18(22(25,26)27)13-20(24)12-17;22-18-8-6-15(7-9-18)20(27,13-14-4-2-1-3-5-14)16-10-17(21(24,25)26)12-19(23)11-16;/h2-13H,14H2;1-12H,13,27H2;1H.
What are the key properties of 1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride?
1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride has a molecular weight of 801.17 g/mol, XLogP of 12.24, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride is sourced from PubChem (CID 160953164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).