4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane

C14H22F2 — CID 166775827

IUPAC4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane
SMILESCCC1=C(C)[C@H](C2CCC(F)(F)CC2)CC1
InChIInChI=1S/C14H22F2/c1-3-11-4-5-13(10(11)2)12-6-8-14(15,16)9-7-12/h12-13H,3-9H2,1-2H3/t13-/m1/s1
InChIKeyYOOZBFQVVHWBCJ-CYBMUJFWSA-N
MW228.33 g/mol
LogP4.95
Rot. Bonds2

About 4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane

4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane (PubChem CID 166775827) has the molecular formula C14H22F2 and a molecular weight of 228.33 g/mol. Its IUPAC name is 4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane.

Molecular Properties

Compound Name4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane
PubChem CID166775827
Molecular FormulaC14H22F2
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane
SMILESCCC1=C(C)[C@H](C2CCC(F)(F)CC2)CC1
InChIInChI=1S/C14H22F2/c1-3-11-4-5-13(10(11)2)12-6-8-14(15,16)9-7-12/h12-13H,3-9H2,1-2H3/t13-/m1/s1
InChIKeyYOOZBFQVVHWBCJ-CYBMUJFWSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane?
The IUPAC name of 4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane (CID 166775827) is 4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane.
What is the SMILES notation for 4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane?
The canonical SMILES for 4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane is CCC1=C(C)[C@H](C2CCC(F)(F)CC2)CC1.
What is the InChIKey of 4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane?
The InChIKey is YOOZBFQVVHWBCJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H22F2/c1-3-11-4-5-13(10(11)2)12-6-8-14(15,16)9-7-12/h12-13H,3-9H2,1-2H3/t13-/m1/s1.
What are the key properties of 4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane?
4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane has a molecular weight of 228.33 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-3-ethyl-2-methylcyclopent-2-en-1-yl]-1,1-difluorocyclohexane is sourced from PubChem (CID 166775827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).