7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid

C15H19BrFNO3 — CID 120524041

IUPAC7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C15H19BrFNO3/c16-12-7-6-11(9-13(12)17)10-14(19)18-8-4-2-1-3-5-15(20)21/h6-7,9H,1-5,8,10H2,(H,18,19)(H,20,21)
InChIKeyKKKOPVRRTGVMTA-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.28
Rot. Bonds9

About 7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid

7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid (PubChem CID 120524041) has the molecular formula C15H19BrFNO3 and a molecular weight of 360.22 g/mol. Its IUPAC name is 7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid
PubChem CID120524041
Molecular FormulaC15H19BrFNO3
Molecular Weight360.22 g/mol
Exact Mass359.05
IUPAC Name7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C15H19BrFNO3/c16-12-7-6-11(9-13(12)17)10-14(19)18-8-4-2-1-3-5-15(20)21/h6-7,9H,1-5,8,10H2,(H,18,19)(H,20,21)
InChIKeyKKKOPVRRTGVMTA-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.28
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

6-[[2-(4-fluorophenyl)acetyl]amino]hexanoic acid
CID 16793042
7-[[2-(4-bromophenyl)acetyl]amino]heptanoic acid
CID 24702414
tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate
CID 176515908
N-(6-bromohexyl)-2-(3,4-difluorophenyl)acetamide
CID 107847518
5-[[2-(4-ethylphenyl)acetyl]amino]pentanoic acid
CID 119235222
6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid
CID 166277024
4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834525
6-[(2-pyridin-4-ylacetyl)amino]hexanoic acid
CID 16789577
7-[(2-pyridin-4-ylacetyl)amino]heptanoic acid
CID 24700548
6-[[2-[4-(dimethylamino)phenyl]acetyl]amino]hexanoic acid
CID 57495425
6-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]hexanoic acid
CID 119220006
7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid
CID 120524083

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid (CID 120524041) is 7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)Cc1ccc(Br)c(F)c1.
What is the InChIKey of 7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid?
The InChIKey is KKKOPVRRTGVMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3/c16-12-7-6-11(9-13(12)17)10-14(19)18-8-4-2-1-3-5-15(20)21/h6-7,9H,1-5,8,10H2,(H,18,19)(H,20,21).
What are the key properties of 7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid?
7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid has a molecular weight of 360.22 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid is sourced from PubChem (CID 120524041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).