3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid

C10H11ClFNO2 — CID 130520765

IUPAC3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid
SMILESCc1cc(NCCC(=O)O)c(Cl)cc1F
InChIInChI=1S/C10H11ClFNO2/c1-6-4-9(7(11)5-8(6)12)13-3-2-10(14)15/h4-5,13H,2-3H2,1H3,(H,14,15)
InChIKeyCVBPTCUQWPGMQE-UHFFFAOYSA-N
MW231.65 g/mol
LogP2.67
Rot. Bonds4

About 3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid

3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid (PubChem CID 130520765) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid
PubChem CID130520765
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid
SMILESCc1cc(NCCC(=O)O)c(Cl)cc1F
InChIInChI=1S/C10H11ClFNO2/c1-6-4-9(7(11)5-8(6)12)13-3-2-10(14)15/h4-5,13H,2-3H2,1H3,(H,14,15)
InChIKeyCVBPTCUQWPGMQE-UHFFFAOYSA-N
XLogP2.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
3-chloro-N-(2-chloro-4-fluoro-5-methylphenyl)propanamide
CID 130520854
4-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726866
2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112734641
3-(2-chloro-5-fluoro-4-methylanilino)propan-1-ol
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2-(2-chloro-4-fluoro-5-methylphenyl)acetic acid
CID 119005832
4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid
CID 81045453
(E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid
CID 130520869
3-(2-amino-4-fluoro-5-methylanilino)propanamide
CID 103589966
3-(2-chloro-4,6-dimethylanilino)propanoic acid
CID 82316593
2-chloro-N-(2-chloro-5-fluoro-4-methylphenyl)acetamide
CID 115161861
6-amino-N-(2-chloro-4-fluoro-5-methylphenyl)hexanamide
CID 112734750

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid?
The IUPAC name of 3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid (CID 130520765) is 3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid.
What is the SMILES notation for 3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid?
The canonical SMILES for 3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid is Cc1cc(NCCC(=O)O)c(Cl)cc1F.
What is the InChIKey of 3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid?
The InChIKey is CVBPTCUQWPGMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c1-6-4-9(7(11)5-8(6)12)13-3-2-10(14)15/h4-5,13H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid?
3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid has a molecular weight of 231.65 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid is sourced from PubChem (CID 130520765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).