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

C14H18ClFN2O3 — CID 62532091

IUPAC6-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN2O3/c15-11-8-10(5-6-12(11)16)9-18-14(21)17-7-3-1-2-4-13(19)20/h5-6,8H,1-4,7,9H2,(H,19,20)(H2,17,18,21)
InChIKeyICHOYNPUEOHSMR-UHFFFAOYSA-N
MW316.76 g/mol
LogP2.92
Rot. Bonds8

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

6-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]hexanoic acid (PubChem CID 62532091) has the molecular formula C14H18ClFN2O3 and a molecular weight of 316.76 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]hexanoic acid
PubChem CID62532091
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name6-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN2O3/c15-11-8-10(5-6-12(11)16)9-18-14(21)17-7-3-1-2-4-13(19)20/h5-6,8H,1-4,7,9H2,(H,19,20)(H2,17,18,21)
InChIKeyICHOYNPUEOHSMR-UHFFFAOYSA-N
XLogP2.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]hexanoic acid (CID 62532091) is 6-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]hexanoic acid?
The InChIKey is ICHOYNPUEOHSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c15-11-8-10(5-6-12(11)16)9-18-14(21)17-7-3-1-2-4-13(19)20/h5-6,8H,1-4,7,9H2,(H,19,20)(H2,17,18,21).
What are the key properties of 6-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]hexanoic acid?
6-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]hexanoic acid has a molecular weight of 316.76 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 62532091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).