2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone

C21H31BrF2O2 — CID 123913789

IUPAC2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
SMILESCC=C1CC(O)(C(F)F)CCC1C1CCC2(C)C(CCC2C(=O)CBr)C1
InChIInChI=1S/C21H31BrF2O2/c1-3-13-11-21(26,19(23)24)9-7-16(13)14-6-8-20(2)15(10-14)4-5-17(20)18(25)12-22/h3,14-17,19,26H,4-12H2,1-2H3
InChIKeyTZEWPFXNFHLBNB-UHFFFAOYSA-N
MW433.38 g/mol
LogP5.53
Rot. Bonds4

About 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone

2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone (PubChem CID 123913789) has the molecular formula C21H31BrF2O2 and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
PubChem CID123913789
Molecular FormulaC21H31BrF2O2
Molecular Weight433.38 g/mol
Exact Mass432.15
IUPAC Name2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
SMILESCC=C1CC(O)(C(F)F)CCC1C1CCC2(C)C(CCC2C(=O)CBr)C1
InChIInChI=1S/C21H31BrF2O2/c1-3-13-11-21(26,19(23)24)9-7-16(13)14-6-8-20(2)15(10-14)4-5-17(20)18(25)12-22/h3,14-17,19,26H,4-12H2,1-2H3
InChIKeyTZEWPFXNFHLBNB-UHFFFAOYSA-N
XLogP5.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442788
2-bromo-1-[(3S,5R,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145065347
2-bromo-1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 134180010
17-(2-bromoacetyl)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 145065085
2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 118186239
2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 170201756
2-bromo-1-[(2S,5R,11R,15S,16S)-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 135176504
2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123282813
1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone
CID 163930030
2-bromo-1-[(3R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 147631319
2-bromo-1-[(3S,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166839719
2-bromo-1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158242975

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The IUPAC name of 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone (CID 123913789) is 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The canonical SMILES for 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone is CC=C1CC(O)(C(F)F)CCC1C1CCC2(C)C(CCC2C(=O)CBr)C1.
What is the InChIKey of 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The InChIKey is TZEWPFXNFHLBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrF2O2/c1-3-13-11-21(26,19(23)24)9-7-16(13)14-6-8-20(2)15(10-14)4-5-17(20)18(25)12-22/h3,14-17,19,26H,4-12H2,1-2H3.
What are the key properties of 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone has a molecular weight of 433.38 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone is sourced from PubChem (CID 123913789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).