4-(difluoromethyl)-N-ethyloxepan-4-amine

C9H17F2NO — CID 80605173

IUPAC4-(difluoromethyl)-N-ethyloxepan-4-amine
SMILESCCNC1(C(F)F)CCCOCC1
InChIInChI=1S/C9H17F2NO/c1-2-12-9(8(10)11)4-3-6-13-7-5-9/h8,12H,2-7H2,1H3
InChIKeyLIMKEXNOAGPEFH-UHFFFAOYSA-N
MW193.24 g/mol
LogP1.80
Rot. Bonds3

About 4-(difluoromethyl)-N-ethyloxepan-4-amine

4-(difluoromethyl)-N-ethyloxepan-4-amine (PubChem CID 80605173) has the molecular formula C9H17F2NO and a molecular weight of 193.24 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-ethyloxepan-4-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-N-ethyloxepan-4-amine
PubChem CID80605173
Molecular FormulaC9H17F2NO
Molecular Weight193.24 g/mol
Exact Mass193.13
IUPAC Name4-(difluoromethyl)-N-ethyloxepan-4-amine
SMILESCCNC1(C(F)F)CCCOCC1
InChIInChI=1S/C9H17F2NO/c1-2-12-9(8(10)11)4-3-6-13-7-5-9/h8,12H,2-7H2,1H3
InChIKeyLIMKEXNOAGPEFH-UHFFFAOYSA-N
XLogP1.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(difluoromethyl)-N-ethyloxepan-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-ethyloxepan-4-amine?
The IUPAC name of 4-(difluoromethyl)-N-ethyloxepan-4-amine (CID 80605173) is 4-(difluoromethyl)-N-ethyloxepan-4-amine.
What is the SMILES notation for 4-(difluoromethyl)-N-ethyloxepan-4-amine?
The canonical SMILES for 4-(difluoromethyl)-N-ethyloxepan-4-amine is CCNC1(C(F)F)CCCOCC1.
What is the InChIKey of 4-(difluoromethyl)-N-ethyloxepan-4-amine?
The InChIKey is LIMKEXNOAGPEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO/c1-2-12-9(8(10)11)4-3-6-13-7-5-9/h8,12H,2-7H2,1H3.
What are the key properties of 4-(difluoromethyl)-N-ethyloxepan-4-amine?
4-(difluoromethyl)-N-ethyloxepan-4-amine has a molecular weight of 193.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-ethyloxepan-4-amine is sourced from PubChem (CID 80605173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).