2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid

C16H12F3N3O2 — CID 130366252

IUPAC2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(Nc1nc2ccccc2[nH]1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)10-5-3-4-9(8-10)13(14(23)24)22-15-20-11-6-1-2-7-12(11)21-15/h1-8,13H,(H,23,24)(H2,20,21,22)
InChIKeyKFNROAJRMDFNGD-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.82
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid

2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 130366252) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID130366252
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(Nc1nc2ccccc2[nH]1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)10-5-3-4-9(8-10)13(14(23)24)22-15-20-11-6-1-2-7-12(11)21-15/h1-8,13H,(H,23,24)(H2,20,21,22)
InChIKeyKFNROAJRMDFNGD-UHFFFAOYSA-N
XLogP3.82
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-benzimidazol-2-ylamino)-N-(2-hydroxyethyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]acetamide
CID 130366151
2-(1H-benzimidazol-2-ylamino)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 130366218
3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 130366146
3-(1H-benzimidazol-2-ylamino)-N-(2-methoxyethyl)-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 130366239
(2S)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541903
(2R)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541904
1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 166873254
2-anilino-2-[3-(trifluoromethyl)phenyl]acetamide
CID 61005725
3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 137499349
[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
CID 122583322
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 60997313

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 130366252) is 2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(Nc1nc2ccccc2[nH]1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is KFNROAJRMDFNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-16(18,19)10-5-3-4-9(8-10)13(14(23)24)22-15-20-11-6-1-2-7-12(11)21-15/h1-8,13H,(H,23,24)(H2,20,21,22).
What are the key properties of 2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid?
2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 335.29 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 130366252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).