3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine

C11H19F2N — CID 177191843

IUPAC3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine
SMILESCCC1CCC=CN(C(C)C)C1(F)F
InChIInChI=1S/C11H19F2N/c1-4-10-7-5-6-8-14(9(2)3)11(10,12)13/h6,8-10H,4-5,7H2,1-3H3
InChIKeyCCTIFUIHULIWQW-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.62
Rot. Bonds2

About 3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine

3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine (PubChem CID 177191843) has the molecular formula C11H19F2N and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine
PubChem CID177191843
Molecular FormulaC11H19F2N
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Name3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine
SMILESCCC1CCC=CN(C(C)C)C1(F)F
InChIInChI=1S/C11H19F2N/c1-4-10-7-5-6-8-14(9(2)3)11(10,12)13/h6,8-10H,4-5,7H2,1-3H3
InChIKeyCCTIFUIHULIWQW-UHFFFAOYSA-N
XLogP3.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine?
The IUPAC name of 3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine (CID 177191843) is 3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine.
What is the SMILES notation for 3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine?
The canonical SMILES for 3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine is CCC1CCC=CN(C(C)C)C1(F)F.
What is the InChIKey of 3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine?
The InChIKey is CCTIFUIHULIWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N/c1-4-10-7-5-6-8-14(9(2)3)11(10,12)13/h6,8-10H,4-5,7H2,1-3H3.
What are the key properties of 3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine?
3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine has a molecular weight of 203.28 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2-difluoro-1-propan-2-yl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 177191843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).