2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid

C16H15ClFNO2 — CID 65058188

IUPAC2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
SMILESCc1cc(CN(CC(=O)O)c2cccc(Cl)c2)ccc1F
InChIInChI=1S/C16H15ClFNO2/c1-11-7-12(5-6-15(11)18)9-19(10-16(20)21)14-4-2-3-13(17)8-14/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyDLMSAGWPZKBXNA-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.88
Rot. Bonds5

About 2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid

2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid (PubChem CID 65058188) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is 2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
PubChem CID65058188
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
SMILESCc1cc(CN(CC(=O)O)c2cccc(Cl)c2)ccc1F
InChIInChI=1S/C16H15ClFNO2/c1-11-7-12(5-6-15(11)18)9-19(10-16(20)21)14-4-2-3-13(17)8-14/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyDLMSAGWPZKBXNA-UHFFFAOYSA-N
XLogP3.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
2-[4-chloro-N-[(3-fluorophenyl)methyl]anilino]acetic acid
CID 60834960
2-[3-methyl-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39368218
2-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]acetic acid
CID 65063229
2-[N-(carboxymethyl)-3-chloroanilino]acetate
CID 58908246
2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid
CID 107882880
2-[N-[(4-hydroxy-3,5-dimethylphenyl)methyl]anilino]acetic acid
CID 65059194
2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid
CID 114525879
3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid
CID 95532653
2-[N-[(3-bromofuran-2-yl)methyl]-3-chloroanilino]acetic acid
CID 106889515
2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid
CID 39436802
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid (CID 65058188) is 2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid is Cc1cc(CN(CC(=O)O)c2cccc(Cl)c2)ccc1F.
What is the InChIKey of 2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid?
The InChIKey is DLMSAGWPZKBXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-11-7-12(5-6-15(11)18)9-19(10-16(20)21)14-4-2-3-13(17)8-14/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of 2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid?
2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid has a molecular weight of 307.75 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid is sourced from PubChem (CID 65058188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).