2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid

C15H13F2NO2 — CID 115526100

IUPAC2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCc1cccc(C(F)F)c1
InChIInChI=1S/C15H13F2NO2/c16-14(17)11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)15(19)20/h1-8,14,18H,9H2,(H,19,20)
InChIKeyPLVYLABGVPPYTJ-UHFFFAOYSA-N
MW277.27 g/mol
LogP3.93
Rot. Bonds5

About 2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid

2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid (PubChem CID 115526100) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is 2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
PubChem CID115526100
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCc1cccc(C(F)F)c1
InChIInChI=1S/C15H13F2NO2/c16-14(17)11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)15(19)20/h1-8,14,18H,9H2,(H,19,20)
InChIKeyPLVYLABGVPPYTJ-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid
CID 115526266
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid
CID 61210168
2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526263
N-[[3-(difluoromethyl)phenyl]methyl]-2-ethylaniline
CID 115525983
N-[[3-(difluoromethyl)phenyl]methyl]-2-iodoaniline
CID 113328691
2-(difluoromethoxy)-N-[[3-(difluoromethyl)phenyl]methyl]aniline
CID 115526003
2-[(3,4-difluorophenyl)methylamino]benzoic acid
CID 43322141
1-N-[[3-(difluoromethyl)phenyl]methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 115526242
2-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 60874267
N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dimethylaniline
CID 115525992
N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline
CID 115526484

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid?
The IUPAC name of 2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid (CID 115526100) is 2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid is O=C(O)c1ccccc1NCc1cccc(C(F)F)c1.
What is the InChIKey of 2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid?
The InChIKey is PLVYLABGVPPYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c16-14(17)11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)15(19)20/h1-8,14,18H,9H2,(H,19,20).
What are the key properties of 2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid?
2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid has a molecular weight of 277.27 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid is sourced from PubChem (CID 115526100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).