2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane

C12H22F3N — CID 79117029

IUPAC2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane
SMILESCC(C)C1(CCC(F)(F)F)CCCCCN1
InChIInChI=1S/C12H22F3N/c1-10(2)11(7-8-12(13,14)15)6-4-3-5-9-16-11/h10,16H,3-9H2,1-2H3
InChIKeyKGEUKKMCYARTDR-UHFFFAOYSA-N
MW237.31 g/mol
LogP3.89
Rot. Bonds3

About 2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane

2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane (PubChem CID 79117029) has the molecular formula C12H22F3N and a molecular weight of 237.31 g/mol. Its IUPAC name is 2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane.

Molecular Properties

Compound Name2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane
PubChem CID79117029
Molecular FormulaC12H22F3N
Molecular Weight237.31 g/mol
Exact Mass237.17
IUPAC Name2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane
SMILESCC(C)C1(CCC(F)(F)F)CCCCCN1
InChIInChI=1S/C12H22F3N/c1-10(2)11(7-8-12(13,14)15)6-4-3-5-9-16-11/h10,16H,3-9H2,1-2H3
InChIKeyKGEUKKMCYARTDR-UHFFFAOYSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane?
The IUPAC name of 2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane (CID 79117029) is 2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane.
What is the SMILES notation for 2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane?
The canonical SMILES for 2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane is CC(C)C1(CCC(F)(F)F)CCCCCN1.
What is the InChIKey of 2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane?
The InChIKey is KGEUKKMCYARTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N/c1-10(2)11(7-8-12(13,14)15)6-4-3-5-9-16-11/h10,16H,3-9H2,1-2H3.
What are the key properties of 2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane?
2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane has a molecular weight of 237.31 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane is sourced from PubChem (CID 79117029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).