7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid

C14H16F3NO3 — CID 79757091

IUPAC7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H16F3NO3/c15-10-7-6-9(12(16)13(10)17)14(21)18-8-4-2-1-3-5-11(19)20/h6-7H,1-5,8H2,(H,18,21)(H,19,20)
InChIKeyTXPHZYOMCBBRPX-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.87
Rot. Bonds8

About 7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid

7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid (PubChem CID 79757091) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid
PubChem CID79757091
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H16F3NO3/c15-10-7-6-9(12(16)13(10)17)14(21)18-8-4-2-1-3-5-11(19)20/h6-7H,1-5,8H2,(H,18,21)(H,19,20)
InChIKeyTXPHZYOMCBBRPX-UHFFFAOYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-trifluoro-N-(5-hydroxypentyl)benzamide
CID 108797326
2,3,4-trifluoro-N-(6-iodohexyl)benzamide
CID 107848024
8-[(2-fluorobenzoyl)amino]octanoic acid;molecular hydrogen
CID 157344175
N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363
N-(4-bromobutyl)-2,3,4-trifluorobenzamide
CID 106845799
7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid
CID 119350764
N-(4-cyanobutyl)-2,3,4-trifluorobenzamide
CID 79749440
N-(2-bromoethyl)-2,3,4-trifluorobenzamide
CID 79749872
6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid
CID 16782062
6-[[2-fluoro-4-(4-methylphenyl)benzoyl]amino]hexanoic acid
CID 119220141
5-[(2-chloro-3-fluorobenzoyl)amino]pentanoic acid
CID 81362822
8-[(2-chloro-6-fluorobenzoyl)amino]octanoic acid
CID 10663193

Frequently Asked Questions

What is the IUPAC name of 7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid?
The IUPAC name of 7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid (CID 79757091) is 7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid?
The canonical SMILES for 7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid is O=C(O)CCCCCCNC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid?
The InChIKey is TXPHZYOMCBBRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c15-10-7-6-9(12(16)13(10)17)14(21)18-8-4-2-1-3-5-11(19)20/h6-7H,1-5,8H2,(H,18,21)(H,19,20).
What are the key properties of 7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid?
7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid is sourced from PubChem (CID 79757091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).