5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid

C13H16ClFN2O3 — CID 107368743

IUPAC5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H16ClFN2O3/c1-8(3-2-4-12(18)19)16-13(20)17-11-6-9(14)5-10(15)7-11/h5-8H,2-4H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeySJOXQAKTXBSOMN-UHFFFAOYSA-N
MW302.73 g/mol
LogP3.24
Rot. Bonds6

About 5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid

5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid (PubChem CID 107368743) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid
PubChem CID107368743
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H16ClFN2O3/c1-8(3-2-4-12(18)19)16-13(20)17-11-6-9(14)5-10(15)7-11/h5-8H,2-4H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeySJOXQAKTXBSOMN-UHFFFAOYSA-N
XLogP3.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 82848581
5-[(3,4-dichlorophenyl)carbamoylamino]hexanoic acid
CID 82854342
5-[(4-propan-2-ylphenyl)carbamoylamino]hexanoic acid
CID 82847921
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107368633
4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107335440
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107368711
2-[(3-chloro-5-fluorophenyl)carbamoylamino]acetic acid
CID 107368671
5-[(5-fluoro-2-methylphenyl)carbamoylamino]hexanoic acid
CID 82844997
1-(3,5-dichlorophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 103910043
5-[(4-bromophenyl)carbamoylamino]hexanoic acid
CID 82846118
5-amino-N-(3-chloro-5-fluorophenyl)-2-methylpentanamide
CID 107365873
5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 82845882

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid (CID 107368743) is 5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid is CC(CCCC(=O)O)NC(=O)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of 5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid?
The InChIKey is SJOXQAKTXBSOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-8(3-2-4-12(18)19)16-13(20)17-11-6-9(14)5-10(15)7-11/h5-8H,2-4H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid?
5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid has a molecular weight of 302.73 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107368743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).