[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid

C19H19BrFNO3 — CID 68725014

IUPAC[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@H](CC(=O)c1ccc(F)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C19H19BrFNO3/c1-2-22(19(24)25)17(11-13-3-7-15(20)8-4-13)12-18(23)14-5-9-16(21)10-6-14/h3-10,17H,2,11-12H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyZZUQTBGJCAAOCD-KRWDZBQOSA-N
MW408.27 g/mol
LogP4.77
Rot. Bonds7

About [(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid

[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid (PubChem CID 68725014) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is [(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid
PubChem CID68725014
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Name[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@H](CC(=O)c1ccc(F)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C19H19BrFNO3/c1-2-22(19(24)25)17(11-13-3-7-15(20)8-4-13)12-18(23)14-5-9-16(21)10-6-14/h3-10,17H,2,11-12H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyZZUQTBGJCAAOCD-KRWDZBQOSA-N
XLogP4.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Bromo-phenyl)-3-[4-(4-fluoro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-one
CID 14970537
(1-(4-Bromobenzoyl)piperidin-4-yl)(4-fluorophenyl)methanone
CID 46906252
3-(4-Bromophenyl)-1-[2-(2,4-difluorophenyl)-2-oxoethyl]-3-methylpyrrolidin-2-one
CID 155543903
N-[3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl]acetamide
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tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]carbamate
CID 102259436
4-[4-[(4-Bromophenyl)methylidene]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 44214439
KB256Rju7J
CID 11741807
2-bromo-5-(4-fluorophenyl)-N,N-di(propan-2-yl)benzamide
CID 102224020
N-[1-(4-bromophenyl)-4-(2,6-difluorophenyl)-4-oxobutyl]acetamide
CID 11257965
1-Acetyl-4-(4-bromo-2-fluorobenzoyl)piperidine
CID 14032496
1-((R)-4-benzoyl-2-methyl-piperazin-1-yl)-2-(4-bromo-2-fluoro-phenyl)-ethane-1,2-dione
CID 24993525
3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 46864450

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid?
The IUPAC name of [(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid (CID 68725014) is [(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid.
What is the SMILES notation for [(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid?
The canonical SMILES for [(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@H](CC(=O)c1ccc(F)cc1)Cc1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid?
The InChIKey is ZZUQTBGJCAAOCD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-2-22(19(24)25)17(11-13-3-7-15(20)8-4-13)12-18(23)14-5-9-16(21)10-6-14/h3-10,17H,2,11-12H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of [(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid?
[(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid has a molecular weight of 408.27 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromophenyl)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-ethylcarbamic acid is sourced from PubChem (CID 68725014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).