2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid

C11H8ClF6NO2 — CID 103231323

IUPAC2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNc1cc(C(F)(F)F)ccc1Cl)C(F)(F)F
InChIInChI=1S/C11H8ClF6NO2/c12-7-2-1-5(10(13,14)15)3-8(7)19-4-6(9(20)21)11(16,17)18/h1-3,6,19H,4H2,(H,20,21)
InChIKeyAXAMJXCUTRKFQV-UHFFFAOYSA-N
MW335.63 g/mol
LogP4.03
Rot. Bonds4

About 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid

2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103231323) has the molecular formula C11H8ClF6NO2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103231323
Molecular FormulaC11H8ClF6NO2
Molecular Weight335.63 g/mol
Exact Mass335.01
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNc1cc(C(F)(F)F)ccc1Cl)C(F)(F)F
InChIInChI=1S/C11H8ClF6NO2/c12-7-2-1-5(10(13,14)15)3-8(7)19-4-6(9(20)21)11(16,17)18/h1-3,6,19H,4H2,(H,20,21)
InChIKeyAXAMJXCUTRKFQV-UHFFFAOYSA-N
XLogP4.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-chloro-5-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 28567503
(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
CID 80756053
5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316809
2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid
CID 67452303
2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 170895454
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103231331
N-[(4-chlorophenyl)methyl]-2-[2-chloro-5-(trifluoromethyl)anilino]acetamide
CID 108998258
3-[2-fluoro-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107303273
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
2-chloro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)aniline
CID 43093717

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid (CID 103231323) is 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(CNc1cc(C(F)(F)F)ccc1Cl)C(F)(F)F.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is AXAMJXCUTRKFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF6NO2/c12-7-2-1-5(10(13,14)15)3-8(7)19-4-6(9(20)21)11(16,17)18/h1-3,6,19H,4H2,(H,20,21).
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 335.63 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103231323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).