5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane

C12H23F2N — CID 175613640

IUPAC5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane
SMILESCCN1CCC(C(F)F)CCC1C(C)C
InChIInChI=1S/C12H23F2N/c1-4-15-8-7-10(12(13)14)5-6-11(15)9(2)3/h9-12H,4-8H2,1-3H3
InChIKeyIBKBFRNVDHHXLY-UHFFFAOYSA-N
MW219.32 g/mol
LogP3.40
Rot. Bonds3

About 5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane

5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane (PubChem CID 175613640) has the molecular formula C12H23F2N and a molecular weight of 219.32 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane.

Molecular Properties

Compound Name5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane
PubChem CID175613640
Molecular FormulaC12H23F2N
Molecular Weight219.32 g/mol
Exact Mass219.18
IUPAC Name5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane
SMILESCCN1CCC(C(F)F)CCC1C(C)C
InChIInChI=1S/C12H23F2N/c1-4-15-8-7-10(12(13)14)5-6-11(15)9(2)3/h9-12H,4-8H2,1-3H3
InChIKeyIBKBFRNVDHHXLY-UHFFFAOYSA-N
XLogP3.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane 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

1-ethyl-2-propan-2-ylpyrrolidine;(2S)-1-ethyl-2-propan-2-ylpyrrolidine;(2R)-1-ethyl-2-propan-2-ylpyrrolidine
CID 161279847
1-(difluoromethyl)-4-propan-2-ylcyclohexane;ethane
CID 167456625
1,5-diethyl-2-propan-2-ylpiperidine
CID 59860323
1-butan-2-yl-4-(difluoromethyl)piperidine
CID 127988916
(2R)-2-(difluoromethyl)-1-ethyl-4-propan-2-ylpiperazine;ethane
CID 172575447
(3R)-3-(difluoromethyl)-1-ethylpyrrolidine
CID 130339062
1,2,5-tri(propan-2-yl)azepane
CID 176801550
(2R,3S)-3-(difluoromethoxy)-1-ethyl-2-[(1S)-1-methoxyethyl]pyrrolidine
CID 177009917
4-tert-butyl-1-ethyl-2-propan-2-ylpiperazine
CID 70790415
difluoromethylcyclohexane;propane
CID 144840509
(2S)-2-propan-2-yl-1-propylpyrrolidine
CID 59252927
1-(1-ethylpyrrolidin-2-yl)ethanamine
CID 18672993

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane?
The IUPAC name of 5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane (CID 175613640) is 5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane.
What is the SMILES notation for 5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane?
The canonical SMILES for 5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane is CCN1CCC(C(F)F)CCC1C(C)C.
What is the InChIKey of 5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane?
The InChIKey is IBKBFRNVDHHXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N/c1-4-15-8-7-10(12(13)14)5-6-11(15)9(2)3/h9-12H,4-8H2,1-3H3.
What are the key properties of 5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane?
5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane has a molecular weight of 219.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-ethyl-2-propan-2-ylazepane is sourced from PubChem (CID 175613640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).