2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide

C12H21F3N2O — CID 165487381

IUPAC2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide
SMILESCC(C)(C)C(=O)NC1CCNCCC1C(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-11(2,3)10(18)17-9-5-7-16-6-4-8(9)12(13,14)15/h8-9,16H,4-7H2,1-3H3,(H,17,18)
InChIKeyPVSGNIBOOMRBCQ-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.08
Rot. Bonds1

About 2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide

2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide (PubChem CID 165487381) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide
PubChem CID165487381
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide
SMILESCC(C)(C)C(=O)NC1CCNCCC1C(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-11(2,3)10(18)17-9-5-7-16-6-4-8(9)12(13,14)15/h8-9,16H,4-7H2,1-3H3,(H,17,18)
InChIKeyPVSGNIBOOMRBCQ-UHFFFAOYSA-N
XLogP2.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-N-[(3R)-pyrrolidin-3-yl]propanamide
CID 58468710
2,2-difluoro-N-(4-methylpiperidin-3-yl)propanamide
CID 131048531
2-piperidin-4-ylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]acetamide
CID 114626833
2-piperidin-4-yloxy-N-[2-(trifluoromethyl)cyclohexyl]acetamide
CID 63876723
4-(trifluoromethyl)piperidin-3-ol
CID 82597852
2,2-difluoro-N-[(3S)-pyrrolidin-3-yl]propanamide
CID 131131747
N-(azetidin-3-yl)-2,2-dimethylpropanamide
CID 58468718
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
CID 952725
N-[2-(hydroxymethyl)cyclopentyl]-2,2-dimethylpropanamide
CID 103751419
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
CID 952724
tert-butyl N-(5-fluoroazepan-4-yl)carbamate
CID 86680071
2,2-dimethyl-N-(2-methyloxolan-3-yl)propanamide
CID 82736324

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide (CID 165487381) is 2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide is CC(C)(C)C(=O)NC1CCNCCC1C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide?
The InChIKey is PVSGNIBOOMRBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-11(2,3)10(18)17-9-5-7-16-6-4-8(9)12(13,14)15/h8-9,16H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide?
2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide has a molecular weight of 266.31 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide is sourced from PubChem (CID 165487381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).