1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone

C18H14BrFO2 — CID 71733619

IUPAC1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone
SMILESCC(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H14BrFO2/c1-10(21)15-16(11-2-6-13(19)7-3-11)17(15)18(22)12-4-8-14(20)9-5-12/h2-9,15-17H,1H3/t15-,16-,17-/m0/s1
InChIKeyVGQBRHCHUNVSDM-ULQDDVLXSA-N
MW361.21 g/mol
LogP4.39
Rot. Bonds4

About 1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone

1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone (PubChem CID 71733619) has the molecular formula C18H14BrFO2 and a molecular weight of 361.21 g/mol. Its IUPAC name is 1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone
PubChem CID71733619
Molecular FormulaC18H14BrFO2
Molecular Weight361.21 g/mol
Exact Mass360.02
IUPAC Name1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone
SMILESCC(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H14BrFO2/c1-10(21)15-16(11-2-6-13(19)7-3-11)17(15)18(22)12-4-8-14(20)9-5-12/h2-9,15-17H,1H3/t15-,16-,17-/m0/s1
InChIKeyVGQBRHCHUNVSDM-ULQDDVLXSA-N
XLogP4.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone with MolForge

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Related Compounds

N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679
1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 131954889
1-(4-fluorophenyl)ethanone;methanol
CID 160697688
[(1R,2R)-2-benzoyl-3-(4-methylphenyl)cyclopropyl]-phenylmethanone
CID 102521707
(1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde
CID 101448676
4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 171343450
4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid
CID 155629634
benzene;1-(4-bromophenyl)ethanone
CID 174710467
(2R)-3-acetyl-2-(4-bromophenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1345494
1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone
CID 157172690
[2-(4-bromophenyl)morpholin-4-yl]-(4-fluorophenyl)methanone
CID 47913292
(2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone
CID 71492534

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone?
The IUPAC name of 1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone (CID 71733619) is 1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone?
The canonical SMILES for 1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone is CC(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of 1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone?
The InChIKey is VGQBRHCHUNVSDM-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H14BrFO2/c1-10(21)15-16(11-2-6-13(19)7-3-11)17(15)18(22)12-4-8-14(20)9-5-12/h2-9,15-17H,1H3/t15-,16-,17-/m0/s1.
What are the key properties of 1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone?
1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone has a molecular weight of 361.21 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone is sourced from PubChem (CID 71733619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).