6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid

C15H19ClFNO3 — CID 81266022

IUPAC6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNC(=O)c1cccc(Cl)c1F)CCC(=O)O
InChIInChI=1S/C15H19ClFNO3/c1-15(2,7-6-12(19)20)8-9-18-14(21)10-4-3-5-11(16)13(10)17/h3-5H,6-9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyTUBCAWCYHNLRBR-UHFFFAOYSA-N
MW315.77 g/mol
LogP3.49
Rot. Bonds7

About 6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid

6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid (PubChem CID 81266022) has the molecular formula C15H19ClFNO3 and a molecular weight of 315.77 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid
PubChem CID81266022
Molecular FormulaC15H19ClFNO3
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Name6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNC(=O)c1cccc(Cl)c1F)CCC(=O)O
InChIInChI=1S/C15H19ClFNO3/c1-15(2,7-6-12(19)20)8-9-18-14(21)10-4-3-5-11(16)13(10)17/h3-5H,6-9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyTUBCAWCYHNLRBR-UHFFFAOYSA-N
XLogP3.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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

4,4-dimethyl-6-[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid
CID 65284491
6-[(6-fluoropyridine-2-carbonyl)amino]-4,4-dimethylhexanoic acid
CID 115496471
3-chloro-2-fluoro-N-nonylbenzamide
CID 91722725
3-chloro-2-fluoro-N-tetradecylbenzamide
CID 91722769
N-(3,3-dimethylbutyl)-2,3-difluorobenzamide
CID 115605194
3-chloro-2-fluoro-N-(4-iodobutyl)benzamide
CID 106846240
6-[[2-(3-fluorophenyl)acetyl]amino]-4,4-dimethylhexanoic acid
CID 65284126
ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
CID 80979995
N-(5-amino-5-sulfanylidenepentyl)-3-chloro-2-fluorobenzamide
CID 81267427
4-(3-chloro-2-fluoroanilino)butanoic acid
CID 28969211
2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 81267773
6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287822

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid (CID 81266022) is 6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid is CC(C)(CCNC(=O)c1cccc(Cl)c1F)CCC(=O)O.
What is the InChIKey of 6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid?
The InChIKey is TUBCAWCYHNLRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO3/c1-15(2,7-6-12(19)20)8-9-18-14(21)10-4-3-5-11(16)13(10)17/h3-5H,6-9H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid?
6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid has a molecular weight of 315.77 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 81266022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).