6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid

C15H19ClFNO3 — CID 82873187

IUPAC6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)c1ccc(F)c(Cl)c1)CCC(=O)O
InChIInChI=1S/C15H19ClFNO3/c1-2-10(3-6-14(19)20)7-8-18-15(21)11-4-5-13(17)12(16)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,21)(H,19,20)
InChIKeyDPALQBVNTWFWPT-UHFFFAOYSA-N
MW315.77 g/mol
LogP3.49
Rot. Bonds8

About 6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid

6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid (PubChem CID 82873187) has the molecular formula C15H19ClFNO3 and a molecular weight of 315.77 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid
PubChem CID82873187
Molecular FormulaC15H19ClFNO3
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Name6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)c1ccc(F)c(Cl)c1)CCC(=O)O
InChIInChI=1S/C15H19ClFNO3/c1-2-10(3-6-14(19)20)7-8-18-15(21)11-4-5-13(17)12(16)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,21)(H,19,20)
InChIKeyDPALQBVNTWFWPT-UHFFFAOYSA-N
XLogP3.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid
CID 107997918
N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide
CID 82878753
6-[(3-bromo-5-chlorobenzoyl)amino]-4-ethylhexanoic acid
CID 107938039
2-[(3-chloro-4-fluorobenzoyl)amino]acetic acid
CID 80502677
4-ethyl-6-[(2-fluoro-3-methylbenzoyl)amino]hexanoic acid
CID 81479895
3-chloro-4-fluoro-N-(3-methoxypropyl)benzamide
CID 110764723
3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid
CID 114025747
3,4-dichloro-N-[3-[(3,4-dichlorobenzoyl)amino]pentyl]benzamide
CID 4842606
6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid
CID 115297367
methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 103492768
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid?
The IUPAC name of 6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid (CID 82873187) is 6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid.
What is the SMILES notation for 6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid?
The canonical SMILES for 6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid is CCC(CCNC(=O)c1ccc(F)c(Cl)c1)CCC(=O)O.
What is the InChIKey of 6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid?
The InChIKey is DPALQBVNTWFWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO3/c1-2-10(3-6-14(19)20)7-8-18-15(21)11-4-5-13(17)12(16)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid?
6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid has a molecular weight of 315.77 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid is sourced from PubChem (CID 82873187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).