4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide

C11H19F3N2O — CID 115662989

IUPAC4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
SMILESCC1(C)CCCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O/c1-10(2)4-3-6-16(7-5-10)9(17)15-8-11(12,13)14/h3-8H2,1-2H3,(H,15,17)
InChIKeyUYDFPVMKGWLIAI-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.77
Rot. Bonds1

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

4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide (PubChem CID 115662989) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide.

Molecular Properties

Compound Name4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
PubChem CID115662989
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
SMILESCC1(C)CCCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O/c1-10(2)4-3-6-16(7-5-10)9(17)15-8-11(12,13)14/h3-8H2,1-2H3,(H,15,17)
InChIKeyUYDFPVMKGWLIAI-UHFFFAOYSA-N
XLogP2.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

7,7-difluoro-N,6-dimethyl-3-azabicyclo[4.1.0]heptane-3-carboxamide
CID 132297802
(4S)-3-tert-butyl-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 130358906
3-tert-butyl-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 156532230
9,9-difluoro-N-methyl-7-azaspiro[3.5]nonane-7-carboxamide
CID 157617205
5-Butyl-5-ethyl-1,3-diazepan-2-one
CID 91004205
1-[(1-Ethylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 103741237
1-[(1-Propylcyclopropyl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 103761632
1-[(1-Ethylcyclopentyl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 103764920
1-[(1,4-Dimethylpiperidin-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 103993092
N-(2,2,3,3-tetrafluoropropyl)azepane-1-carboxamide
CID 106291080
4-(aminomethyl)-4-methyl-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 107160287
4-propyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
CID 113228497

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The IUPAC name of 4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide (CID 115662989) is 4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide.
What is the SMILES notation for 4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The canonical SMILES for 4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide is CC1(C)CCCN(C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
The InChIKey is UYDFPVMKGWLIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-10(2)4-3-6-16(7-5-10)9(17)15-8-11(12,13)14/h3-8H2,1-2H3,(H,15,17).
What are the key properties of 4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide?
4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide has a molecular weight of 252.28 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide is sourced from PubChem (CID 115662989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).