6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid

C13H16ClFN2O3 — CID 61468358

IUPAC6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN2O3/c14-10-6-5-9(8-11(10)15)17-13(20)16-7-3-1-2-4-12(18)19/h5-6,8H,1-4,7H2,(H,18,19)(H2,16,17,20)
InChIKeyHIIABMSPTOGDEI-UHFFFAOYSA-N
MW302.73 g/mol
LogP3.25
Rot. Bonds7

About 6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid

6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid (PubChem CID 61468358) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
PubChem CID61468358
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN2O3/c14-10-6-5-9(8-11(10)15)17-13(20)16-7-3-1-2-4-12(18)19/h5-6,8H,1-4,7H2,(H,18,19)(H2,16,17,20)
InChIKeyHIIABMSPTOGDEI-UHFFFAOYSA-N
XLogP3.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid
CID 61189558
5-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 82848581
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid
CID 83079136

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid (CID 61468358) is 6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of 6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid?
The InChIKey is HIIABMSPTOGDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c14-10-6-5-9(8-11(10)15)17-13(20)16-7-3-1-2-4-12(18)19/h5-6,8H,1-4,7H2,(H,18,19)(H2,16,17,20).
What are the key properties of 6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid?
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid has a molecular weight of 302.73 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 61468358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).