2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol

C15H20F3NO — CID 117244530

IUPAC2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESOC(CN1CCCCCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO/c16-15(17,18)13-7-5-12(6-8-13)14(20)11-19-9-3-1-2-4-10-19/h5-8,14,20H,1-4,9-11H2
InChIKeyPBDKTZSODANONJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.61
Rot. Bonds3

About 2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol

2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 117244530) has the molecular formula C15H20F3NO and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID117244530
Molecular FormulaC15H20F3NO
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESOC(CN1CCCCCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO/c16-15(17,18)13-7-5-12(6-8-13)14(20)11-19-9-3-1-2-4-10-19/h5-8,14,20H,1-4,9-11H2
InChIKeyPBDKTZSODANONJ-UHFFFAOYSA-N
XLogP3.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-piperazin-1-yl-1-[4-(trifluoromethyl)phenyl]ethanol
CID 4311567
(1S)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 70247468
3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 117244790
4-(1-hydroxy-2-pyrrolidin-1-ylethyl)phenol
CID 11492169
1-(4-bromophenyl)-2-pyrrolidin-1-ylethanol
CID 66874094
2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile
CID 94389599
1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 51501506
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 51501544
2-(azepan-1-yl)-1-(4-methoxyphenyl)ethanol
CID 54944635
1-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N-propylpiperidine-4-carboxamide
CID 94391399
1-(4-ethylphenyl)-2-pyrrolidin-1-ylethanol
CID 56686959

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol (CID 117244530) is 2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol is OC(CN1CCCCCC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is PBDKTZSODANONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO/c16-15(17,18)13-7-5-12(6-8-13)14(20)11-19-9-3-1-2-4-10-19/h5-8,14,20H,1-4,9-11H2.
What are the key properties of 2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?
2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 287.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 117244530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).