1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane

C15H22F2 — CID 155753878

IUPAC1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane
SMILESCC1(C)CCC=C(C23CC(C(C)(F)F)(C2)C3)C1
InChIInChI=1S/C15H22F2/c1-12(2)6-4-5-11(7-12)14-8-15(9-14,10-14)13(3,16)17/h5H,4,6-10H2,1-3H3
InChIKeyJNZAMDHGGVWDLQ-UHFFFAOYSA-N
MW240.34 g/mol
LogP4.95
Rot. Bonds2

About 1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane

1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane (PubChem CID 155753878) has the molecular formula C15H22F2 and a molecular weight of 240.34 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane
PubChem CID155753878
Molecular FormulaC15H22F2
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane
SMILESCC1(C)CCC=C(C23CC(C(C)(F)F)(C2)C3)C1
InChIInChI=1S/C15H22F2/c1-12(2)6-4-5-11(7-12)14-8-15(9-14,10-14)13(3,16)17/h5H,4,6-10H2,1-3H3
InChIKeyJNZAMDHGGVWDLQ-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
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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Related Compounds

5,5-dimethylcyclohexene-1-carboxylate
CID 20569392
methyl 5,5-dimethylcyclohexene-1-carboxylate
CID 20694542
3-(1,1-difluoroethyl)bicyclo[1.1.1]pentan-1-amine
CID 118941238
(E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one
CID 166083138
3,3-dimethyl-4,5-dihydro-2H-oxepin-7-ol
CID 129194192
3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane
CID 158137859
5-(5,5-dimethylcyclohexen-1-yl)pent-4-en-2-one
CID 66981005
2-bromo-3,7,7-trimethylcyclooct-3-en-1-one
CID 131870974
2-[(5,5-dimethylcyclohexen-1-yl)methyl]-1,3-dioxolane
CID 71390760
(Z)-3-[5-(1,1-difluoroethyl)-5-methylcyclohexen-1-yl]-N-methyldec-2-en-1-imine
CID 134305891
2-[3-[[1-(2,4-difluorophenyl)cyclopropyl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171759107
3-methylcyclohex-3-ene-1,1-dithiol
CID 156791845

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane?
The IUPAC name of 1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane (CID 155753878) is 1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane.
What is the SMILES notation for 1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane?
The canonical SMILES for 1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane is CC1(C)CCC=C(C23CC(C(C)(F)F)(C2)C3)C1.
What is the InChIKey of 1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane?
The InChIKey is JNZAMDHGGVWDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2/c1-12(2)6-4-5-11(7-12)14-8-15(9-14,10-14)13(3,16)17/h5H,4,6-10H2,1-3H3.
What are the key properties of 1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane?
1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane has a molecular weight of 240.34 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 1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane is sourced from PubChem (CID 155753878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).