4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane

C13H23F3N2 — CID 114272031

IUPAC4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane
SMILESCC1(C)C(C(F)(F)F)CCN1C1CCCNCC1
InChIInChI=1S/C13H23F3N2/c1-12(2)11(13(14,15)16)6-9-18(12)10-4-3-7-17-8-5-10/h10-11,17H,3-9H2,1-2H3
InChIKeyLGGOYLKCWXNDSY-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.79
Rot. Bonds1

About 4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane

4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane (PubChem CID 114272031) has the molecular formula C13H23F3N2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane.

Molecular Properties

Compound Name4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane
PubChem CID114272031
Molecular FormulaC13H23F3N2
Molecular Weight264.33 g/mol
Exact Mass264.18
IUPAC Name4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane
SMILESCC1(C)C(C(F)(F)F)CCN1C1CCCNCC1
InChIInChI=1S/C13H23F3N2/c1-12(2)11(13(14,15)16)6-9-18(12)10-4-3-7-17-8-5-10/h10-11,17H,3-9H2,1-2H3
InChIKeyLGGOYLKCWXNDSY-UHFFFAOYSA-N
XLogP2.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-Trifluoro-1-(1-methylpyrrolidin-3-yl)propan-1-amine
CID 20763674
(5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 139299048
Fluoromethane;2,3,3,3-tetrafluoro-1-(1-methylpyrrolidin-3-yl)propan-1-amine
CID 142188801
3-[(4S)-4-tert-butyl-2-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]propan-1-amine
CID 144172876
(4R)-4-(2,2-difluoroethyl)-1-propan-2-ylazepan-4-amine
CID 156483012
(4R)-4-(2,2-difluoroethyl)-1-hexan-2-ylazepan-4-amine
CID 156483013
N-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine
CID 156566606
N-[1-(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)-2-methylpropan-2-yl]-3-fluorocyclobutan-1-amine
CID 159528330
ethane;3,3,3-trifluoro-N-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-1-amine
CID 168883374
1-(2,2-Difluoroethyl)-5-methylazepan-4-amine
CID 169135404
N,N-dimethyl-2-[(3S)-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine
CID 169858907
(4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine
CID 170022719

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane?
The IUPAC name of 4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane (CID 114272031) is 4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane.
What is the SMILES notation for 4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane?
The canonical SMILES for 4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane is CC1(C)C(C(F)(F)F)CCN1C1CCCNCC1.
What is the InChIKey of 4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane?
The InChIKey is LGGOYLKCWXNDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2/c1-12(2)11(13(14,15)16)6-9-18(12)10-4-3-7-17-8-5-10/h10-11,17H,3-9H2,1-2H3.
What are the key properties of 4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane?
4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane has a molecular weight of 264.33 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]azepane is sourced from PubChem (CID 114272031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).