(4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene

C12H17BrClF3 — CID 11325086

IUPAC(4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene
SMILESCC(C)(Br)[C@@H]1CC=C(CC(Cl)C(F)(F)F)CC1
InChIInChI=1S/C12H17BrClF3/c1-11(2,13)9-5-3-8(4-6-9)7-10(14)12(15,16)17/h3,9-10H,4-7H2,1-2H3/t9-,10?/m1/s1
InChIKeyUODZXRBPYVWDRJ-YHMJZVADSA-N
MW333.62 g/mol
LogP5.45
Rot. Bonds3

About (4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene

(4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene (PubChem CID 11325086) has the molecular formula C12H17BrClF3 and a molecular weight of 333.62 g/mol. Its IUPAC name is (4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene.

Molecular Properties

Compound Name(4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene
PubChem CID11325086
Molecular FormulaC12H17BrClF3
Molecular Weight333.62 g/mol
Exact Mass332.02
IUPAC Name(4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene
SMILESCC(C)(Br)[C@@H]1CC=C(CC(Cl)C(F)(F)F)CC1
InChIInChI=1S/C12H17BrClF3/c1-11(2,13)9-5-3-8(4-6-9)7-10(14)12(15,16)17/h3,9-10H,4-7H2,1-2H3/t9-,10?/m1/s1
InChIKeyUODZXRBPYVWDRJ-YHMJZVADSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.62
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene?
The IUPAC name of (4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene (CID 11325086) is (4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene.
What is the SMILES notation for (4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene?
The canonical SMILES for (4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene is CC(C)(Br)[C@@H]1CC=C(CC(Cl)C(F)(F)F)CC1.
What is the InChIKey of (4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene?
The InChIKey is UODZXRBPYVWDRJ-YHMJZVADSA-N. The full InChI is InChI=1S/C12H17BrClF3/c1-11(2,13)9-5-3-8(4-6-9)7-10(14)12(15,16)17/h3,9-10H,4-7H2,1-2H3/t9-,10?/m1/s1.
What are the key properties of (4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene?
(4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene has a molecular weight of 333.62 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-bromopropan-2-yl)-1-(2-chloro-3,3,3-trifluoropropyl)cyclohexene is sourced from PubChem (CID 11325086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).