2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid

C14H9BrCl2FNO2 — CID 114453619

IUPAC2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid
SMILESO=C(O)C(Nc1ccc(Cl)c(Br)c1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C14H9BrCl2FNO2/c15-11-6-10(1-2-12(11)17)19-13(14(20)21)7-3-8(16)5-9(18)4-7/h1-6,13,19H,(H,20,21)
InChIKeyLSBLCWQRBYZOJJ-UHFFFAOYSA-N
MW393.04 g/mol
LogP5.13
Rot. Bonds4

About 2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid

2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid (PubChem CID 114453619) has the molecular formula C14H9BrCl2FNO2 and a molecular weight of 393.04 g/mol. Its IUPAC name is 2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid
PubChem CID114453619
Molecular FormulaC14H9BrCl2FNO2
Molecular Weight393.04 g/mol
Exact Mass390.92
IUPAC Name2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid
SMILESO=C(O)C(Nc1ccc(Cl)c(Br)c1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C14H9BrCl2FNO2/c15-11-6-10(1-2-12(11)17)19-13(14(20)21)7-3-8(16)5-9(18)4-7/h1-6,13,19H,(H,20,21)
InChIKeyLSBLCWQRBYZOJJ-UHFFFAOYSA-N
XLogP5.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.04
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-chloroanilino)-2-(3,5-difluorophenyl)acetamide
CID 106528880
2-(2-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid
CID 114453647
2-(3-bromo-4-chloroanilino)-2-(3-chloro-4-fluorophenyl)acetamide
CID 81146753
2-(3-bromo-4-chloroanilino)-2-(4-chloro-2-fluorophenyl)acetamide
CID 114843602
2-(3-bromo-4-fluorophenyl)-2-(4-fluoroanilino)acetic acid
CID 60992095
(2R)-2-(4-chlorophenyl)-2-(4-fluoroanilino)acetic acid
CID 7152583
2-(3-chloro-5-fluorophenyl)-2-(cyclopropylamino)acetic acid
CID 114453628
2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid
CID 114453626
2-(3,4-dichlorophenyl)-2-(3-fluoroanilino)acetic acid
CID 60993174
methyl 2-(3-bromo-4-chlorophenyl)-2-(4-fluoroanilino)acetate
CID 83233258
2-(3,5-dichlorophenyl)-2-(4-fluoroanilino)acetamide
CID 61005627
3-bromo-4-chloro-N-(3,5-difluorophenyl)benzamide
CID 114025876

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid?
The IUPAC name of 2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid (CID 114453619) is 2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid.
What is the SMILES notation for 2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid?
The canonical SMILES for 2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid is O=C(O)C(Nc1ccc(Cl)c(Br)c1)c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid?
The InChIKey is LSBLCWQRBYZOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2FNO2/c15-11-6-10(1-2-12(11)17)19-13(14(20)21)7-3-8(16)5-9(18)4-7/h1-6,13,19H,(H,20,21).
What are the key properties of 2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid?
2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid has a molecular weight of 393.04 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid is sourced from PubChem (CID 114453619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).