1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine

C11H21F3N2 — CID 65072973

IUPAC1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine
SMILESCC(C)N1CCCC(NCC(F)(F)F)CC1
InChIInChI=1S/C11H21F3N2/c1-9(2)16-6-3-4-10(5-7-16)15-8-11(12,13)14/h9-10,15H,3-8H2,1-2H3
InChIKeyIBWHGRSWJSQVAR-UHFFFAOYSA-N
MW238.30 g/mol
LogP2.40
Rot. Bonds3

About 1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine

1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine (PubChem CID 65072973) has the molecular formula C11H21F3N2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine.

Molecular Properties

Compound Name1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine
PubChem CID65072973
Molecular FormulaC11H21F3N2
Molecular Weight238.30 g/mol
Exact Mass238.17
IUPAC Name1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine
SMILESCC(C)N1CCCC(NCC(F)(F)F)CC1
InChIInChI=1S/C11H21F3N2/c1-9(2)16-6-3-4-10(5-7-16)15-8-11(12,13)14/h9-10,15H,3-8H2,1-2H3
InChIKeyIBWHGRSWJSQVAR-UHFFFAOYSA-N
XLogP2.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine?
The IUPAC name of 1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine (CID 65072973) is 1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine.
What is the SMILES notation for 1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine?
The canonical SMILES for 1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine is CC(C)N1CCCC(NCC(F)(F)F)CC1.
What is the InChIKey of 1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine?
The InChIKey is IBWHGRSWJSQVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2/c1-9(2)16-6-3-4-10(5-7-16)15-8-11(12,13)14/h9-10,15H,3-8H2,1-2H3.
What are the key properties of 1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine?
1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine has a molecular weight of 238.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine is sourced from PubChem (CID 65072973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).