2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane

C13H22F3N — CID 113327133

IUPAC2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane
SMILESFC(F)(F)CCCC1(C2CC2)CCCCCN1
InChIInChI=1S/C13H22F3N/c14-13(15,16)9-4-8-12(11-5-6-11)7-2-1-3-10-17-12/h11,17H,1-10H2
InChIKeyNTQWDCBRIFDXSQ-UHFFFAOYSA-N
MW249.32 g/mol
LogP4.03
Rot. Bonds4

About 2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane

2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane (PubChem CID 113327133) has the molecular formula C13H22F3N and a molecular weight of 249.32 g/mol. Its IUPAC name is 2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane.

Molecular Properties

Compound Name2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane
PubChem CID113327133
Molecular FormulaC13H22F3N
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC Name2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane
SMILESFC(F)(F)CCCC1(C2CC2)CCCCCN1
InChIInChI=1S/C13H22F3N/c14-13(15,16)9-4-8-12(11-5-6-11)7-2-1-3-10-17-12/h11,17H,1-10H2
InChIKeyNTQWDCBRIFDXSQ-UHFFFAOYSA-N
XLogP4.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane?
The IUPAC name of 2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane (CID 113327133) is 2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane.
What is the SMILES notation for 2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane?
The canonical SMILES for 2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane is FC(F)(F)CCCC1(C2CC2)CCCCCN1.
What is the InChIKey of 2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane?
The InChIKey is NTQWDCBRIFDXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N/c14-13(15,16)9-4-8-12(11-5-6-11)7-2-1-3-10-17-12/h11,17H,1-10H2.
What are the key properties of 2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane?
2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane has a molecular weight of 249.32 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(4,4,4-trifluorobutyl)azepane is sourced from PubChem (CID 113327133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).