3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol

C9H16F3NO — CID 104680715

IUPAC3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol
SMILESOC(CC1CCCCNC1)C(F)(F)F
InChIInChI=1S/C9H16F3NO/c10-9(11,12)8(14)5-7-3-1-2-4-13-6-7/h7-8,13-14H,1-6H2
InChIKeyGVLFOVKRIJONCO-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.69
Rot. Bonds2

About 3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol

3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 104680715) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID104680715
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol
SMILESOC(CC1CCCCNC1)C(F)(F)F
InChIInChI=1S/C9H16F3NO/c10-9(11,12)8(14)5-7-3-1-2-4-13-6-7/h7-8,13-14H,1-6H2
InChIKeyGVLFOVKRIJONCO-UHFFFAOYSA-N
XLogP1.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 64910973
2-[(2,2,2-Trifluoroethylamino)methyl]cyclohexan-1-ol
CID 64911170
2-[(2,2-Difluoroethylamino)methyl]cyclohexan-1-ol
CID 64911357
[2-[(2,2,2-Trifluoroethylamino)methyl]cyclohexyl]methanol
CID 65904362
[2-[(3,3,3-Trifluoropropylamino)methyl]cyclohexyl]methanol
CID 65904774
[2-[(2,2-Difluoroethylamino)methyl]cyclohexyl]methanol
CID 65904995
3-(2,2,2-Trifluoroethyl)azepan-4-ol
CID 83484906
5-(2,2,2-Trifluoroethyl)azepan-4-ol
CID 83484907
1,1,1-Trifluoro-3-piperidin-3-ylpropan-2-ol
CID 84733447
1,1,1-Trifluoro-5-pyrrolidin-3-ylpentan-2-ol
CID 84734520
1,1,1-Trifluoro-4-piperidin-4-ylbutan-2-ol
CID 84734547
1,1,1-Trifluoro-4-piperidin-3-ylbutan-2-ol
CID 84734548

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol (CID 104680715) is 3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol is OC(CC1CCCCNC1)C(F)(F)F.
What is the InChIKey of 3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is GVLFOVKRIJONCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c10-9(11,12)8(14)5-7-3-1-2-4-13-6-7/h7-8,13-14H,1-6H2.
What are the key properties of 3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol?
3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 211.23 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-3-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 104680715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).