3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane

C13H24F3N — CID 123727372

IUPAC3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane
SMILESCC(C)C1CCN(CC(F)(F)F)CC(C)C1C
InChIInChI=1S/C13H24F3N/c1-9(2)12-5-6-17(8-13(14,15)16)7-10(3)11(12)4/h9-12H,5-8H2,1-4H3
InChIKeyWBNCSQRYQIVVAX-UHFFFAOYSA-N
MW251.34 g/mol
LogP3.80
Rot. Bonds2

About 3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane

3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane (PubChem CID 123727372) has the molecular formula C13H24F3N and a molecular weight of 251.34 g/mol. Its IUPAC name is 3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane.

Molecular Properties

Compound Name3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane
PubChem CID123727372
Molecular FormulaC13H24F3N
Molecular Weight251.34 g/mol
Exact Mass251.19
IUPAC Name3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane
SMILESCC(C)C1CCN(CC(F)(F)F)CC(C)C1C
InChIInChI=1S/C13H24F3N/c1-9(2)12-5-6-17(8-13(14,15)16)7-10(3)11(12)4/h9-12H,5-8H2,1-4H3
InChIKeyWBNCSQRYQIVVAX-UHFFFAOYSA-N
XLogP3.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methyl-3-(4,4,4-trifluorobutan-2-yl)pyrrolidine
CID 58945115
(3R)-3-(fluoromethyl)-1-methylazepane
CID 89634388
(4R)-4-(fluoromethyl)-1-methylazepane
CID 89634390
(4R)-4-(difluoromethyl)-1-methylazepane
CID 89634541
(3R)-3-(difluoromethyl)-1-methylazepane
CID 89634550
(3R)-1-methyl-3-(trifluoromethyl)azepane
CID 89634555
(4R)-1-methyl-4-(trifluoromethyl)azepane
CID 89634560
(3R)-3-(1-fluoroethyl)-1-propan-2-ylazepane
CID 117804163
(4R)-4-(1-fluoroethyl)-1-propan-2-ylazepane
CID 117804167
(3R)-3-(difluoromethyl)-1-propan-2-ylazepane
CID 117804170
(3R)-3-(fluoromethyl)-1-propan-2-ylazepane
CID 117804171
(4R)-4-(difluoromethyl)-1-propan-2-ylazepane
CID 117804173

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane?
The IUPAC name of 3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane (CID 123727372) is 3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane.
What is the SMILES notation for 3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane?
The canonical SMILES for 3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane is CC(C)C1CCN(CC(F)(F)F)CC(C)C1C.
What is the InChIKey of 3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane?
The InChIKey is WBNCSQRYQIVVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N/c1-9(2)12-5-6-17(8-13(14,15)16)7-10(3)11(12)4/h9-12H,5-8H2,1-4H3.
What are the key properties of 3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane?
3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane has a molecular weight of 251.34 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane is sourced from PubChem (CID 123727372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).