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

C15H12Cl2FNO2 — CID 81160826

IUPAC2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1ccc(F)c(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C15H12Cl2FNO2/c16-11-2-1-3-12(7-11)19(9-15(20)21)8-10-4-5-14(18)13(17)6-10/h1-7H,8-9H2,(H,20,21)
InChIKeyALCRYNLWDYBRSS-UHFFFAOYSA-N
MW328.17 g/mol
LogP4.22
Rot. Bonds5

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

2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid (PubChem CID 81160826) has the molecular formula C15H12Cl2FNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is 2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
PubChem CID81160826
Molecular FormulaC15H12Cl2FNO2
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1ccc(F)c(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C15H12Cl2FNO2/c16-11-2-1-3-12(7-11)19(9-15(20)21)8-10-4-5-14(18)13(17)6-10/h1-7H,8-9H2,(H,20,21)
InChIKeyALCRYNLWDYBRSS-UHFFFAOYSA-N
XLogP4.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
CID 65058188
2-[4-chloro-N-[(3-fluorophenyl)methyl]anilino]acetic acid
CID 60834960
2-[N-(carboxymethyl)-3-chloroanilino]acetate
CID 58908246
2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid
CID 107882880
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
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-[N-[(2-chloro-6-fluorophenyl)methyl]anilino]acetic acid
CID 39402744
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid
CID 114557924
2-[3-methyl-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39368218
2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid
CID 114525879

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid (CID 81160826) is 2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid is O=C(O)CN(Cc1ccc(F)c(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid?
The InChIKey is ALCRYNLWDYBRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO2/c16-11-2-1-3-12(7-11)19(9-15(20)21)8-10-4-5-14(18)13(17)6-10/h1-7H,8-9H2,(H,20,21).
What are the key properties of 2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid?
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid has a molecular weight of 328.17 g/mol, XLogP of 4.22, 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-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid is sourced from PubChem (CID 81160826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).