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

C10H18F3NO — CID 103982859

IUPAC4-(4,4,4-trifluorobutyl)azepan-4-ol
SMILESOC1(CCCC(F)(F)F)CCCNCC1
InChIInChI=1S/C10H18F3NO/c11-10(12,13)5-1-3-9(15)4-2-7-14-8-6-9/h14-15H,1-8H2
InChIKeyXMWLGEYPFXYDOY-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.22
Rot. Bonds3

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

4-(4,4,4-trifluorobutyl)azepan-4-ol (PubChem CID 103982859) has the molecular formula C10H18F3NO and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutyl)azepan-4-ol.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutyl)azepan-4-ol
PubChem CID103982859
Molecular FormulaC10H18F3NO
Molecular Weight225.25 g/mol
Exact Mass225.13
IUPAC Name4-(4,4,4-trifluorobutyl)azepan-4-ol
SMILESOC1(CCCC(F)(F)F)CCCNCC1
InChIInChI=1S/C10H18F3NO/c11-10(12,13)5-1-3-9(15)4-2-7-14-8-6-9/h14-15H,1-8H2
InChIKeyXMWLGEYPFXYDOY-UHFFFAOYSA-N
XLogP2.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Trifluoromethyl)azepan-4-ol hydrochloride
CID 118798394
4-(Trifluoromethyl)azepan-4-ol
CID 55296064
5,5-Difluoro-4-methylazepan-4-ol
CID 176271122
6,6,6-Trifluoro-3-methyl-1-(propylamino)hexan-3-ol
CID 65985300
1-(Ethylamino)-6,6,6-trifluoro-3-methylhexan-3-ol
CID 65987462
4-(Aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 83918073
4-(2-Aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 83919438
4-(3,3,3-Trifluoropropyl)azepan-4-ol
CID 103982938
4-(Difluoromethyl)azepan-4-ol
CID 103983030
3-(Azepan-3-yl)-1,1,1-trifluoropropan-2-ol
CID 104680715
1-[2-(Propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol
CID 112737761
1-Ethyl-4-(4,4,4-trifluorobutyl)azepan-4-ol
CID 113326769

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutyl)azepan-4-ol?
The IUPAC name of 4-(4,4,4-trifluorobutyl)azepan-4-ol (CID 103982859) is 4-(4,4,4-trifluorobutyl)azepan-4-ol.
What is the SMILES notation for 4-(4,4,4-trifluorobutyl)azepan-4-ol?
The canonical SMILES for 4-(4,4,4-trifluorobutyl)azepan-4-ol is OC1(CCCC(F)(F)F)CCCNCC1.
What is the InChIKey of 4-(4,4,4-trifluorobutyl)azepan-4-ol?
The InChIKey is XMWLGEYPFXYDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO/c11-10(12,13)5-1-3-9(15)4-2-7-14-8-6-9/h14-15H,1-8H2.
What are the key properties of 4-(4,4,4-trifluorobutyl)azepan-4-ol?
4-(4,4,4-trifluorobutyl)azepan-4-ol has a molecular weight of 225.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutyl)azepan-4-ol is sourced from PubChem (CID 103982859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).