5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid

C13H16BrFN2O3 — CID 82845882

IUPAC5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFN2O3/c1-8(3-2-4-12(18)19)16-13(20)17-11-6-5-9(15)7-10(11)14/h5-8H,2-4H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyWHVMBPPHSLTVMI-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.35
Rot. Bonds6

About 5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid

5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid (PubChem CID 82845882) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid
PubChem CID82845882
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFN2O3/c1-8(3-2-4-12(18)19)16-13(20)17-11-6-5-9(15)7-10(11)14/h5-8H,2-4H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyWHVMBPPHSLTVMI-UHFFFAOYSA-N
XLogP3.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(5-fluoro-2-methylphenyl)carbamoylamino]hexanoic acid
CID 82844997
5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid
CID 82854455
(2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid
CID 78967831
5-(2-bromo-4-fluoroanilino)-5-oxopentanoic acid
CID 43529761
5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid
CID 107627437
(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61194242
4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28939564
5-amino-N-(2-bromo-4-fluorophenyl)-2-methylpentanamide
CID 104683578
5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid
CID 62198977
3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61196495
3-amino-N-(2-bromo-4-fluorophenyl)-2-methylpropanamide
CID 62670318
5-[(4-bromophenyl)carbamoylamino]hexanoic acid
CID 82846118

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid (CID 82845882) is 5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid is CC(CCCC(=O)O)NC(=O)Nc1ccc(F)cc1Br.
What is the InChIKey of 5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid?
The InChIKey is WHVMBPPHSLTVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-8(3-2-4-12(18)19)16-13(20)17-11-6-5-9(15)7-10(11)14/h5-8H,2-4H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid?
5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid has a molecular weight of 347.18 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 82845882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).