2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid

C15H12Cl2FNO2 — CID 107575639

IUPAC2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)cc1
InChIInChI=1S/C15H12Cl2FNO2/c16-12-6-11(7-13(17)15(12)18)19-8-10-3-1-9(2-4-10)5-14(20)21/h1-4,6-7,19H,5,8H2,(H,20,21)
InChIKeyIDDGGHXBJUJUQS-UHFFFAOYSA-N
MW328.17 g/mol
LogP4.37
Rot. Bonds5

About 2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid

2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid (PubChem CID 107575639) has the molecular formula C15H12Cl2FNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is 2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid
PubChem CID107575639
Molecular FormulaC15H12Cl2FNO2
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)cc1
InChIInChI=1S/C15H12Cl2FNO2/c16-12-6-11(7-13(17)15(12)18)19-8-10-3-1-9(2-4-10)5-14(20)21/h1-4,6-7,19H,5,8H2,(H,20,21)
InChIKeyIDDGGHXBJUJUQS-UHFFFAOYSA-N
XLogP4.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline
CID 107572672
3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 107572877
3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid
CID 107573955
methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate
CID 107572628
4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol
CID 107572501
3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline
CID 107573826
6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid
CID 118452489
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid
CID 103251368
2-[4-[(4-fluoro-2-methylanilino)methyl]phenyl]acetic acid
CID 103236050
2-(3,5-dichloro-4-fluoroanilino)acetamide
CID 107573760
3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107572844

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid (CID 107575639) is 2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid?
The InChIKey is IDDGGHXBJUJUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO2/c16-12-6-11(7-13(17)15(12)18)19-8-10-3-1-9(2-4-10)5-14(20)21/h1-4,6-7,19H,5,8H2,(H,20,21).
What are the key properties of 2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid?
2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid has a molecular weight of 328.17 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid is sourced from PubChem (CID 107575639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).