3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane

C9H13F5 — CID 121407311

IUPAC3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane
SMILESCCC1CC(C(F)(F)F)CC(F)(F)C1
InChIInChI=1S/C9H13F5/c1-2-6-3-7(9(12,13)14)5-8(10,11)4-6/h6-7H,2-5H2,1H3
InChIKeyDJPMRKSNQBLOLK-UHFFFAOYSA-N
MW216.19 g/mol
LogP4.01
Rot. Bonds1

About 3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane

3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane (PubChem CID 121407311) has the molecular formula C9H13F5 and a molecular weight of 216.19 g/mol. Its IUPAC name is 3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane
PubChem CID121407311
Molecular FormulaC9H13F5
Molecular Weight216.19 g/mol
Exact Mass216.09
IUPAC Name3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane
SMILESCCC1CC(C(F)(F)F)CC(F)(F)C1
InChIInChI=1S/C9H13F5/c1-2-6-3-7(9(12,13)14)5-8(10,11)4-6/h6-7H,2-5H2,1H3
InChIKeyDJPMRKSNQBLOLK-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

cis-(3R,5S)-1,1-difluoro-3-(2-methylpropyl)-5-(trifluoromethyl)cyclohexane
CID 140722936
trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane
CID 139292427
3-ethyl-1,1-difluorocyclobutane
CID 67229999
3-ethyl-1,1-difluoro-5-methylcyclohexane
CID 121407308
1,1-difluoro-3-(trifluoromethyl)cyclobutane
CID 149228087
1,1-difluoro-3-(3-methylpentan-3-yl)cyclobutane
CID 146177848
1-ethyl-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]cyclohexane
CID 101139962
1,1-difluoro-3-(2-methylpentan-2-yl)cyclobutane
CID 126762633
1-ethyl-4-[1,1,2,2-tetrafluoro-2-[4-(trifluoromethyl)cyclohexyl]ethyl]cyclohexane
CID 101139965
3-tert-butyl-1,1-difluorocyclobutane;1-fluoro-3-methylcyclobutane;propane
CID 161305433
1-(1,1-difluoroethyl)-5-ethyl-1,2,2-trifluoro-3,3-dimethylcyclohexane
CID 58807718
1,3-ditert-butyl-5-ethylcyclohexane
CID 123167626

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane?
The IUPAC name of 3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane (CID 121407311) is 3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane?
The canonical SMILES for 3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane is CCC1CC(C(F)(F)F)CC(F)(F)C1.
What is the InChIKey of 3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane?
The InChIKey is DJPMRKSNQBLOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5/c1-2-6-3-7(9(12,13)14)5-8(10,11)4-6/h6-7H,2-5H2,1H3.
What are the key properties of 3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane?
3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane has a molecular weight of 216.19 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-difluoro-5-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 121407311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).