2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)

C18H14F7N3O4 — CID 87076025

IUPAC2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1c(F)cccc1Nc1ccc(CN)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12FN3.2C2HF3O2/c15-13-2-1-3-14(12(13)9-17)18-11-6-4-10(8-16)5-7-11;2*3-2(4,5)1(6)7/h1-7,18H,8,16H2;2*(H,6,7)
InChIKeySENKRNFLVCCTKT-UHFFFAOYSA-N
MW469.31 g/mol
LogP4.17
Rot. Bonds3

About 2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)

2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87076025) has the molecular formula C18H14F7N3O4 and a molecular weight of 469.31 g/mol. Its IUPAC name is 2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID87076025
Molecular FormulaC18H14F7N3O4
Molecular Weight469.31 g/mol
Exact Mass469.09
IUPAC Name2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1c(F)cccc1Nc1ccc(CN)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12FN3.2C2HF3O2/c15-13-2-1-3-14(12(13)9-17)18-11-6-4-10(8-16)5-7-11;2*3-2(4,5)1(6)7/h1-7,18H,8,16H2;2*(H,6,7)
InChIKeySENKRNFLVCCTKT-UHFFFAOYSA-N
XLogP4.17
TPSA136.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.31
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(aminomethyl)phenyl]-2,3-dichloroaniline;2,2,2-trifluoroacetic acid
CID 89497330
2-(4-aminoanilino)-6-fluorobenzonitrile
CID 43580495
2-(4-acetylanilino)-6-fluorobenzonitrile
CID 15041456
4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid
CID 79513008
3-amino-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580751
2-amino-N-(2-cyano-3-fluorophenyl)acetamide
CID 43580746
4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid
CID 63187452
N-[3-(2-cyano-3-fluoroanilino)phenyl]-2-hydroxyacetamide
CID 71972950
2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 2814775
2-fluoro-6-(3-hydroxyanilino)benzonitrile
CID 82242626
2-fluoro-6-(4-propoxyanilino)benzonitrile
CID 79513492
4-[(2-cyano-3-fluoroanilino)methyl]benzamide
CID 43399540

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 87076025) is 2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1c(F)cccc1Nc1ccc(CN)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SENKRNFLVCCTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3.2C2HF3O2/c15-13-2-1-3-14(12(13)9-17)18-11-6-4-10(8-16)5-7-11;2*3-2(4,5)1(6)7/h1-7,18H,8,16H2;2*(H,6,7).
What are the key properties of 2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)?
2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 469.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87076025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).