1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol

C15H21F3N2O — CID 110891512

IUPAC1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol
SMILESOC(CN1CCCN(CC(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C15H21F3N2O/c16-15(17,18)12-20-8-4-7-19(9-10-20)11-14(21)13-5-2-1-3-6-13/h1-3,5-6,14,21H,4,7-12H2
InChIKeyAZDOLFQPQPHJKV-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.29
Rot. Bonds4

About 1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol

1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 110891512) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol
PubChem CID110891512
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol
SMILESOC(CN1CCCN(CC(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C15H21F3N2O/c16-15(17,18)12-20-8-4-7-19(9-10-20)11-14(21)13-5-2-1-3-6-13/h1-3,5-6,14,21H,4,7-12H2
InChIKeyAZDOLFQPQPHJKV-UHFFFAOYSA-N
XLogP2.29
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanol
CID 62966550
1-phenyl-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethanol
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1-carbazol-9-yl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-2-ol
CID 112826175
(1S)-1-phenyl-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanol
CID 2077827
(1R)-2-[4-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-1-phenylethanol
CID 95319125
2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119844271
(1S)-2-(4-benzylpiperazin-1-yl)-1-phenylethanol;dihydrochloride
CID 69054522
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 95334934
2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 117244530
(1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol
CID 35462610
(2R)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 95322241
(2S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 95322239

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol (CID 110891512) is 1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol is OC(CN1CCCN(CC(F)(F)F)CC1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is AZDOLFQPQPHJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c16-15(17,18)12-20-8-4-7-19(9-10-20)11-14(21)13-5-2-1-3-6-13/h1-3,5-6,14,21H,4,7-12H2.
What are the key properties of 1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol?
1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 302.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 110891512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).