1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one

C12H18F2O2 — CID 103206649

IUPAC1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)C1=CCCCCC1
InChIInChI=1S/C12H18F2O2/c13-12(14)9-16-8-7-11(15)10-5-3-1-2-4-6-10/h5,12H,1-4,6-9H2
InChIKeyIANJXGKHBLVOJH-UHFFFAOYSA-N
MW232.27 g/mol
LogP3.12
Rot. Bonds6

About 1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one

1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one (PubChem CID 103206649) has the molecular formula C12H18F2O2 and a molecular weight of 232.27 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
PubChem CID103206649
Molecular FormulaC12H18F2O2
Molecular Weight232.27 g/mol
Exact Mass232.13
IUPAC Name1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)C1=CCCCCC1
InChIInChI=1S/C12H18F2O2/c13-12(14)9-16-8-7-11(15)10-5-3-1-2-4-6-10/h5,12H,1-4,6-9H2
InChIKeyIANJXGKHBLVOJH-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one 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

2,3,5-Trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
CID 162201425
2,3,5-Trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione
CID 162251941
(Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one
CID 163836093
2-[8-(2,2,2-Trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
CID 172695538
3-[3-(2,2,2-Trifluoroethoxy)propyl]cyclohex-2-en-1-one
CID 65171639
3-[3-(2,2,2-Trifluoroethoxy)propyl]cyclopent-2-en-1-one
CID 65174981
1-(5-Fluorocyclohepten-1-yl)-3-propoxypropan-1-one
CID 102310474
1-(Cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206642
1-(Cyclohexen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206643
1-(Cyclohexen-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206645
1-(Cyclopenten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206646
1-(Cyclopenten-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206647

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The IUPAC name of 1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one (CID 103206649) is 1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The canonical SMILES for 1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one is O=C(CCOCC(F)F)C1=CCCCCC1.
What is the InChIKey of 1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The InChIKey is IANJXGKHBLVOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O2/c13-12(14)9-16-8-7-11(15)10-5-3-1-2-4-6-10/h5,12H,1-4,6-9H2.
What are the key properties of 1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one has a molecular weight of 232.27 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one is sourced from PubChem (CID 103206649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).