6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid

C13H14BrFN2O4 — CID 65435210

IUPAC6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H14BrFN2O4/c14-9-6-5-8(7-10(9)15)16-13(21)17-11(18)3-1-2-4-12(19)20/h5-7H,1-4H2,(H,19,20)(H2,16,17,18,21)
InChIKeyCQZJTAHNXKWIRF-UHFFFAOYSA-N
MW361.17 g/mol
LogP2.88
Rot. Bonds6

About 6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid

6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid (PubChem CID 65435210) has the molecular formula C13H14BrFN2O4 and a molecular weight of 361.17 g/mol. Its IUPAC name is 6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid
PubChem CID65435210
Molecular FormulaC13H14BrFN2O4
Molecular Weight361.17 g/mol
Exact Mass360.01
IUPAC Name6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H14BrFN2O4/c14-9-6-5-8(7-10(9)15)16-13(21)17-11(18)3-1-2-4-12(19)20/h5-7H,1-4H2,(H,19,20)(H2,16,17,18,21)
InChIKeyCQZJTAHNXKWIRF-UHFFFAOYSA-N
XLogP2.88
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-fluorophenyl)-5-chloropentanamide
CID 65436710
4-[(4-bromo-3-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77069396
5-[(4-fluorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931821
4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746010
N-(4-bromo-3-fluorophenyl)octanamide
CID 65429012
1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea
CID 171854849
6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447317
5-[(4-iodophenyl)carbamoylamino]-5-oxopentanoic acid
CID 28976735
N-(4-bromo-3-fluorophenyl)pent-4-enamide
CID 65429936
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447322
6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447186

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid (CID 65435210) is 6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NC(=O)Nc1ccc(Br)c(F)c1.
What is the InChIKey of 6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid?
The InChIKey is CQZJTAHNXKWIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O4/c14-9-6-5-8(7-10(9)15)16-13(21)17-11(18)3-1-2-4-12(19)20/h5-7H,1-4H2,(H,19,20)(H2,16,17,18,21).
What are the key properties of 6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid?
6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid has a molecular weight of 361.17 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 65435210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).