4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid

C16H11F6NO2 — CID 175134386

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11F6NO2/c17-15(18,19)11-5-9(6-12(7-11)16(20,21)22)8-23-13-3-1-10(2-4-13)14(24)25/h1-7,23H,8H2,(H,24,25)
InChIKeyFAIQNOCVEZXPPT-UHFFFAOYSA-N
MW363.26 g/mol
LogP5.03
Rot. Bonds4

About 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid

4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid (PubChem CID 175134386) has the molecular formula C16H11F6NO2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
PubChem CID175134386
Molecular FormulaC16H11F6NO2
Molecular Weight363.26 g/mol
Exact Mass363.07
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11F6NO2/c17-15(18,19)11-5-9(6-12(7-11)16(20,21)22)8-23-13-3-1-10(2-4-13)14(24)25/h1-7,23H,8H2,(H,24,25)
InChIKeyFAIQNOCVEZXPPT-UHFFFAOYSA-N
XLogP5.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.26
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid
CID 57334831
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732
4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid
CID 82795240
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
4-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzoic acid
CID 66328048
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
4-[[4-(cyanomethyl)anilino]methyl]benzoic acid
CID 62301512
4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid
CID 122032650
2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
CID 162538922
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 18426652

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid (CID 175134386) is 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid is O=C(O)c1ccc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid?
The InChIKey is FAIQNOCVEZXPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NO2/c17-15(18,19)11-5-9(6-12(7-11)16(20,21)22)8-23-13-3-1-10(2-4-13)14(24)25/h1-7,23H,8H2,(H,24,25).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid?
4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid has a molecular weight of 363.26 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid is sourced from PubChem (CID 175134386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).