6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid

C14H17BrFNO3 — CID 166277024

IUPAC6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid
SMILESCc1c(Br)ccc(F)c1C(=O)NCCCCCC(=O)O
InChIInChI=1S/C14H17BrFNO3/c1-9-10(15)6-7-11(16)13(9)14(20)17-8-4-2-3-5-12(18)19/h6-7H,2-5,8H2,1H3,(H,17,20)(H,18,19)
InChIKeyRJTLNPGDGCYVKW-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.27
Rot. Bonds7

About 6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid

6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid (PubChem CID 166277024) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid
PubChem CID166277024
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Name6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid
SMILESCc1c(Br)ccc(F)c1C(=O)NCCCCCC(=O)O
InChIInChI=1S/C14H17BrFNO3/c1-9-10(15)6-7-11(16)13(9)14(20)17-8-4-2-3-5-12(18)19/h6-7H,2-5,8H2,1H3,(H,17,20)(H,18,19)
InChIKeyRJTLNPGDGCYVKW-UHFFFAOYSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid
CID 119350764
7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid
CID 79757091
8-[(2-chloro-6-fluorobenzoyl)amino]octanoic acid
CID 10663193
5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid
CID 166277044
7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid
CID 120524041
8-[(2-fluorobenzoyl)amino]octanoic acid;molecular hydrogen
CID 157344175
8-[(2-bromobenzoyl)amino]octanoic acid
CID 10807216
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400
7-[(5-fluoro-2-methylbenzoyl)amino]heptanoic acid
CID 62034426
6-[[2-fluoro-4-(4-methylphenyl)benzoyl]amino]hexanoic acid
CID 119220141
3-bromo-6-fluoro-2-methyl-N-[2-(tetrazol-1-yl)ethyl]benzamide
CID 154783159
7-[(2,4,6-trimethylbenzoyl)amino]heptanoic acid
CID 24695626

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid?
The IUPAC name of 6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid (CID 166277024) is 6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid?
The canonical SMILES for 6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid is Cc1c(Br)ccc(F)c1C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid?
The InChIKey is RJTLNPGDGCYVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-9-10(15)6-7-11(16)13(9)14(20)17-8-4-2-3-5-12(18)19/h6-7H,2-5,8H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid?
6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid has a molecular weight of 346.20 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 166277024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).