3-ethyl-3,4,4-trifluorooxepane

C8H13F3O — CID 18737311

IUPAC3-ethyl-3,4,4-trifluorooxepane
SMILESCCC1(F)COCCCC1(F)F
InChIInChI=1S/C8H13F3O/c1-2-7(9)6-12-5-3-4-8(7,10)11/h2-6H2,1H3
InChIKeyVNFOYGDCEQCWEP-UHFFFAOYSA-N
MW182.18 g/mol
LogP2.55
Rot. Bonds1

About 3-ethyl-3,4,4-trifluorooxepane

3-ethyl-3,4,4-trifluorooxepane (PubChem CID 18737311) has the molecular formula C8H13F3O and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-ethyl-3,4,4-trifluorooxepane.

Molecular Properties

Compound Name3-ethyl-3,4,4-trifluorooxepane
PubChem CID18737311
Molecular FormulaC8H13F3O
Molecular Weight182.18 g/mol
Exact Mass182.09
IUPAC Name3-ethyl-3,4,4-trifluorooxepane
SMILESCCC1(F)COCCCC1(F)F
InChIInChI=1S/C8H13F3O/c1-2-7(9)6-12-5-3-4-8(7,10)11/h2-6H2,1H3
InChIKeyVNFOYGDCEQCWEP-UHFFFAOYSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-ethyl-3,4,4-trifluorooxepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-3,4,4-trifluorooxepane;fluoromethane;methane
CID 159963583
(3R)-3-(bromomethyl)-3-methyloxane
CID 124636948
2-(3-ethoxyoxan-3-yl)acetic acid
CID 105443019
methyl 2-(3-aminooxan-3-yl)acetate
CID 75356322
ethyl 3-aminooxane-3-carboxylate;hydrochloride
CID 138991136
[(3R)-3-fluorooxan-3-yl]methanamine;hydrochloride
CID 168963553
2-(3-fluorooxan-3-yl)propan-2-amine
CID 105431698
3-methyl-3-(2-methylbutan-2-yl)oxane
CID 144692005
3-(1,1-difluoroethyl)-3-fluorooxane;difluoromethane;fluoromethane;methane
CID 160526377
3-pentan-3-yloxane-3-carboxylic acid
CID 103743922
2,9-dioxaspiro[4.6]undecane
CID 118210519
3,3-dipentyloxane
CID 174267507

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,4,4-trifluorooxepane?
The IUPAC name of 3-ethyl-3,4,4-trifluorooxepane (CID 18737311) is 3-ethyl-3,4,4-trifluorooxepane.
What is the SMILES notation for 3-ethyl-3,4,4-trifluorooxepane?
The canonical SMILES for 3-ethyl-3,4,4-trifluorooxepane is CCC1(F)COCCCC1(F)F.
What is the InChIKey of 3-ethyl-3,4,4-trifluorooxepane?
The InChIKey is VNFOYGDCEQCWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O/c1-2-7(9)6-12-5-3-4-8(7,10)11/h2-6H2,1H3.
What are the key properties of 3-ethyl-3,4,4-trifluorooxepane?
3-ethyl-3,4,4-trifluorooxepane has a molecular weight of 182.18 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,4,4-trifluorooxepane is sourced from PubChem (CID 18737311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).