2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid

C12H15ClFNO2 — CID 115249832

IUPAC2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid
SMILESCCC(CN(C)c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-3-8(12(16)17)7-15(2)9-4-5-11(14)10(13)6-9/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyPGXKTMCZPKFSPF-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.03
Rot. Bonds5

About 2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid

2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid (PubChem CID 115249832) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid
PubChem CID115249832
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid
SMILESCCC(CN(C)c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-3-8(12(16)17)7-15(2)9-4-5-11(14)10(13)6-9/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyPGXKTMCZPKFSPF-UHFFFAOYSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid
CID 177061326
2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid
CID 115249788
N-(3-chloro-4-fluorophenyl)-N-pentan-3-ylbutanamide
CID 71107591
(E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid
CID 115237024
1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol
CID 112514805
N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline
CID 115261751
2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid
CID 115179227
3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
CID 82319440
1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one
CID 103042772
4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid
CID 115219795
2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid
CID 115249810
N-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190199

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid?
The IUPAC name of 2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid (CID 115249832) is 2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid?
The canonical SMILES for 2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid is CCC(CN(C)c1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid?
The InChIKey is PGXKTMCZPKFSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-3-8(12(16)17)7-15(2)9-4-5-11(14)10(13)6-9/h4-6,8H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid?
2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid has a molecular weight of 259.71 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid is sourced from PubChem (CID 115249832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).