3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol

C11H20F3NO — CID 65282401

IUPAC3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESCC1(C)CCCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C11H20F3NO/c1-10(2)4-3-6-15(7-5-10)8-9(16)11(12,13)14/h9,16H,3-8H2,1-2H3
InChIKeyMXEBDTBNKAEDQI-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.42
Rot. Bonds2

About 3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol

3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 65282401) has the molecular formula C11H20F3NO and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID65282401
Molecular FormulaC11H20F3NO
Molecular Weight239.28 g/mol
Exact Mass239.15
IUPAC Name3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESCC1(C)CCCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C11H20F3NO/c1-10(2)4-3-6-15(7-5-10)8-9(16)11(12,13)14/h9,16H,3-8H2,1-2H3
InChIKeyMXEBDTBNKAEDQI-UHFFFAOYSA-N
XLogP2.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azocan-1-yl)-1,1,1-trifluoropropan-2-ol
CID 63901840
1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol
CID 2782952
1-(tert-butylamino)-3-(4,4-dimethylazepan-1-yl)propan-2-ol
CID 115475401
1-(4,4-dimethylazepan-1-yl)-3-methoxypropan-2-ol
CID 65282402
1,1,1-trifluoro-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 2765894
1,1,1-trifluoro-3-[4-(2-methylpropyl)piperazin-1-yl]propan-2-ol
CID 63900205
1-(2,2-dimethoxyethyl)-4,4-dimethylazepane
CID 66222358
1-(4,4-dimethylazepan-1-yl)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 111462765
1,1,1-trifluoro-3-(4-propylpiperidin-1-yl)propan-2-ol
CID 63902467
2-(4,4-dimethylazepan-1-yl)-1-(4-ethylphenyl)ethanol
CID 65282317
N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide
CID 129330933
(2R)-1,1,1-trifluoro-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
CID 129412710

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol (CID 65282401) is 3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol is CC1(C)CCCN(CC(O)C(F)(F)F)CC1.
What is the InChIKey of 3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is MXEBDTBNKAEDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO/c1-10(2)4-3-6-15(7-5-10)8-9(16)11(12,13)14/h9,16H,3-8H2,1-2H3.
What are the key properties of 3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol?
3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 239.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 65282401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).