1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol

C12H22F3NO — CID 113326769

IUPAC1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol
SMILESCCN1CCCC(O)(CCCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO/c1-2-16-9-4-6-11(17,8-10-16)5-3-7-12(13,14)15/h17H,2-10H2,1H3
InChIKeyWQHUUYKJAZNGBA-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.96
Rot. Bonds4

About 1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol

1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol (PubChem CID 113326769) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol.

Molecular Properties

Compound Name1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol
PubChem CID113326769
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol
SMILESCCN1CCCC(O)(CCCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO/c1-2-16-9-4-6-11(17,8-10-16)5-3-7-12(13,14)15/h17H,2-10H2,1H3
InChIKeyWQHUUYKJAZNGBA-UHFFFAOYSA-N
XLogP2.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Ethyl-4-(trifluoromethyl)azepan-4-ol
CID 65077124
4-Ethyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 155585635
Ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 155585642
1-Methyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65072504
1-Methyl-4-(trifluoromethyl)azepan-4-ol
CID 65072507
1-Propan-2-yl-4-(trifluoromethyl)azepan-4-ol
CID 65077123
1-Propyl-4-(trifluoromethyl)azepan-4-ol
CID 65077176
1-Propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65077421
1-Ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65077505
1-Propyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65077512
4-(Difluoromethyl)-1-ethylazepan-4-ol
CID 80604272
4-(Difluoromethyl)-1-propylazepan-4-ol
CID 80604273

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol?
The IUPAC name of 1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol (CID 113326769) is 1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol.
What is the SMILES notation for 1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol?
The canonical SMILES for 1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol is CCN1CCCC(O)(CCCC(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol?
The InChIKey is WQHUUYKJAZNGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-2-16-9-4-6-11(17,8-10-16)5-3-7-12(13,14)15/h17H,2-10H2,1H3.
What are the key properties of 1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol?
1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol has a molecular weight of 253.31 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol is sourced from PubChem (CID 113326769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).