2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid

C11H9ClF3NO2 — CID 103250837

IUPAC2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid
SMILESC=C(CNc1ccc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C11H9ClF3NO2/c1-6(10(17)18)5-16-9-3-2-7(4-8(9)12)11(13,14)15/h2-4,16H,1,5H2,(H,17,18)
InChIKeyKHSJLKTXGNIOEB-UHFFFAOYSA-N
MW279.65 g/mol
LogP3.41
Rot. Bonds4

About 2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid

2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid (PubChem CID 103250837) has the molecular formula C11H9ClF3NO2 and a molecular weight of 279.65 g/mol. Its IUPAC name is 2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid
PubChem CID103250837
Molecular FormulaC11H9ClF3NO2
Molecular Weight279.65 g/mol
Exact Mass279.03
IUPAC Name2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid
SMILESC=C(CNc1ccc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C11H9ClF3NO2/c1-6(10(17)18)5-16-9-3-2-7(4-8(9)12)11(13,14)15/h2-4,16H,1,5H2,(H,17,18)
InChIKeyKHSJLKTXGNIOEB-UHFFFAOYSA-N
XLogP3.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.65
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid
CID 103250830
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
CID 79623354
2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid
CID 103232496
2-[2-chloro-4-(trifluoromethyl)anilino]-1-piperidin-1-ylethanone
CID 60694052
ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate
CID 103231328
3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
CID 55234535
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
2-[2-chloro-4-(trifluoromethyl)anilino]-N-(2-thiophen-2-ylethyl)acetamide
CID 55446616
N-(2-acetylphenyl)-2-[2-chloro-4-(trifluoromethyl)anilino]acetamide
CID 55444935
N-[2-chloro-4-(trifluoromethyl)phenyl]hydroxylamine
CID 54381375
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 43707397

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid (CID 103250837) is 2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid is C=C(CNc1ccc(C(F)(F)F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid?
The InChIKey is KHSJLKTXGNIOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO2/c1-6(10(17)18)5-16-9-3-2-7(4-8(9)12)11(13,14)15/h2-4,16H,1,5H2,(H,17,18).
What are the key properties of 2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid?
2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid has a molecular weight of 279.65 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103250837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).