6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid

C13H16F2N2O3 — CID 61189558

IUPAC6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C13H16F2N2O3/c14-9-6-10(15)8-11(7-9)17-13(20)16-5-3-1-2-4-12(18)19/h6-8H,1-5H2,(H,18,19)(H2,16,17,20)
InChIKeyUMUNCMYBWVJYLM-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.73
Rot. Bonds7

About 6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid

6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid (PubChem CID 61189558) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid
PubChem CID61189558
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C13H16F2N2O3/c14-9-6-10(15)8-11(7-9)17-13(20)16-5-3-1-2-4-12(18)19/h6-8H,1-5H2,(H,18,19)(H2,16,17,20)
InChIKeyUMUNCMYBWVJYLM-UHFFFAOYSA-N
XLogP2.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.73
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

3-[(3,5-difluorophenyl)carbamoylamino]propanoic acid
CID 61189395
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid
CID 83079136
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid
CID 108895385
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
4-(3,5-difluoroanilino)butanoic acid
CID 18072381

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid (CID 61189558) is 6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of 6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid?
The InChIKey is UMUNCMYBWVJYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c14-9-6-10(15)8-11(7-9)17-13(20)16-5-3-1-2-4-12(18)19/h6-8H,1-5H2,(H,18,19)(H2,16,17,20).
What are the key properties of 6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid?
6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 61189558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).