4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid

C14H11F3N2O2 — CID 82795240

IUPAC4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)12-6-5-11(8-19-12)18-7-9-1-3-10(4-2-9)13(20)21/h1-6,8,18H,7H2,(H,20,21)
InChIKeyWJNIBTZDLKJVCF-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.41
Rot. Bonds4

About 4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid

4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid (PubChem CID 82795240) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid
PubChem CID82795240
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)12-6-5-11(8-19-12)18-7-9-1-3-10(4-2-9)13(20)21/h1-6,8,18H,7H2,(H,20,21)
InChIKeyWJNIBTZDLKJVCF-UHFFFAOYSA-N
XLogP3.41
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dimethylphenyl)methyl]-6-(trifluoromethyl)pyridin-3-amine
CID 82811109
N-(thiophen-3-ylmethyl)-6-(trifluoromethyl)pyridin-3-amine
CID 82810835
N-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 64794112
4-(methylamino)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 71197021
4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
CID 175134386
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
[5-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]furan-2-yl]methanol
CID 82811906
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
4-[4-(benzylamino)phenyl]sulfonylbenzoic acid
CID 21178236
4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid
CID 122032731
2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709
N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 59578511

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid (CID 82795240) is 4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of 4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid?
The InChIKey is WJNIBTZDLKJVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-14(16,17)12-6-5-11(8-19-12)18-7-9-1-3-10(4-2-9)13(20)21/h1-6,8,18H,7H2,(H,20,21).
What are the key properties of 4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid?
4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid has a molecular weight of 296.25 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid is sourced from PubChem (CID 82795240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).