2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid

C14H18BrFN2O3 — CID 115430757

IUPAC2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)Nc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C14H18BrFN2O3/c1-3-14(4-2,12(19)20)8-17-13(21)18-11-6-5-9(15)7-10(11)16/h5-7H,3-4,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyXGZTUFDHKCRKLO-UHFFFAOYSA-N
MW361.21 g/mol
LogP3.60
Rot. Bonds6

About 2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid

2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid (PubChem CID 115430757) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is 2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
PubChem CID115430757
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Name2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)Nc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C14H18BrFN2O3/c1-3-14(4-2,12(19)20)8-17-13(21)18-11-6-5-9(15)7-10(11)16/h5-7H,3-4,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyXGZTUFDHKCRKLO-UHFFFAOYSA-N
XLogP3.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430785
1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111472928
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430752
2-ethyl-2-[[(4-fluoro-3-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 115431128
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
2-bromo-N-(4-bromo-2-fluorophenyl)butanamide
CID 62856454
1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116654301
3-[(2,5-dibromophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66176576
1-(4-bromo-2-fluorophenyl)-3-phenylurea
CID 897521
1-(4-bromo-2-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110890470
1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea
CID 47032119
1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 51290448

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid (CID 115430757) is 2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)Nc1ccc(Br)cc1F)C(=O)O.
What is the InChIKey of 2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is XGZTUFDHKCRKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-3-14(4-2,12(19)20)8-17-13(21)18-11-6-5-9(15)7-10(11)16/h5-7H,3-4,8H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 361.21 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115430757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).