4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane

C11H19F — CID 142543146

IUPAC4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane
SMILESC=C[C@H](C)C1CCC(C)(F)CC1
InChIInChI=1S/C11H19F/c1-4-9(2)10-5-7-11(3,12)8-6-10/h4,9-10H,1,5-8H2,2-3H3/t9-,10?,11?/m0/s1
InChIKeyYEQSIPFGLPHBQZ-WHXUTIOJSA-N
MW170.27 g/mol
LogP3.73
Rot. Bonds2

About 4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane

4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane (PubChem CID 142543146) has the molecular formula C11H19F and a molecular weight of 170.27 g/mol. Its IUPAC name is 4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane.

Molecular Properties

Compound Name4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane
PubChem CID142543146
Molecular FormulaC11H19F
Molecular Weight170.27 g/mol
Exact Mass170.15
IUPAC Name4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane
SMILESC=C[C@H](C)C1CCC(C)(F)CC1
InChIInChI=1S/C11H19F/c1-4-9(2)10-5-7-11(3,12)8-6-10/h4,9-10H,1,5-8H2,2-3H3/t9-,10?,11?/m0/s1
InChIKeyYEQSIPFGLPHBQZ-WHXUTIOJSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.27
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-but-3-en-2-yl-1-methylcyclopentan-1-ol
CID 123602415
1-fluoro-1-methyl-3-propan-2-ylcyclopentane
CID 118410768
1-fluoro-4-(4-fluoro-4-methylcyclohexyl)-1-methylcyclohexane
CID 54567710
1-[(2R)-but-3-en-2-yl]-4-fluoro-4-methylpiperidine
CID 174254467
4-but-3-en-2-yl-3-fluoro-3-methylcyclobutene
CID 163743234
5-(4-fluoro-4-methylcyclohexyl)hexan-2-one
CID 166775882
4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane
CID 158566716
1-(4,4-difluorocyclohexyl)-N-methylbut-3-en-1-amine
CID 105108535
1,1-difluoro-4-(3-methylbutan-2-yl)cyclohexane
CID 134252083
4-fluoro-4-methyl-N-(2-propan-2-yloxyethyl)cyclohexan-1-amine
CID 164787017
1-(4,4-difluorocyclohexyl)-2,2-dimethylpropan-1-amine
CID 105146065
1-methyl-4-propan-2-ylbicyclo[4.1.0]heptane
CID 15579949

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane?
The IUPAC name of 4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane (CID 142543146) is 4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane.
What is the SMILES notation for 4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane?
The canonical SMILES for 4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane is C=C[C@H](C)C1CCC(C)(F)CC1.
What is the InChIKey of 4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane?
The InChIKey is YEQSIPFGLPHBQZ-WHXUTIOJSA-N. The full InChI is InChI=1S/C11H19F/c1-4-9(2)10-5-7-11(3,12)8-6-10/h4,9-10H,1,5-8H2,2-3H3/t9-,10?,11?/m0/s1.
What are the key properties of 4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane?
4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane has a molecular weight of 170.27 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane is sourced from PubChem (CID 142543146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).