4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide

C12H21F3N2O — CID 113236671

IUPAC4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
SMILESCC(C)C1CCCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-9(2)10-4-3-6-17(7-5-10)11(18)16-8-12(13,14)15/h9-10H,3-8H2,1-2H3,(H,16,18)
InChIKeyVMUZZWUBBRMSIB-UHFFFAOYSA-N
MW266.31 g/mol
LogP3.02
Rot. Bonds2

About 4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide

4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide (PubChem CID 113236671) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide.

Molecular Properties

Compound Name4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
PubChem CID113236671
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
SMILESCC(C)C1CCCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-9(2)10-4-3-6-17(7-5-10)11(18)16-8-12(13,14)15/h9-10H,3-8H2,1-2H3,(H,16,18)
InChIKeyVMUZZWUBBRMSIB-UHFFFAOYSA-N
XLogP3.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The IUPAC name of 4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide (CID 113236671) is 4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide.
What is the SMILES notation for 4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The canonical SMILES for 4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide is CC(C)C1CCCN(C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The InChIKey is VMUZZWUBBRMSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-9(2)10-4-3-6-17(7-5-10)11(18)16-8-12(13,14)15/h9-10H,3-8H2,1-2H3,(H,16,18).
What are the key properties of 4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide has a molecular weight of 266.31 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide is sourced from PubChem (CID 113236671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).