2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol

C15H21F3N2O — CID 61048628

IUPAC2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESCC(CO)(c1ccc(C(F)(F)F)cc1)N1CCCNCC1
InChIInChI=1S/C15H21F3N2O/c1-14(11-21,20-9-2-7-19-8-10-20)12-3-5-13(6-4-12)15(16,17)18/h3-6,19,21H,2,7-11H2,1H3
InChIKeyBACLFIPKJXZMNT-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.21
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol

2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 61048628) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID61048628
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESCC(CO)(c1ccc(C(F)(F)F)cc1)N1CCCNCC1
InChIInChI=1S/C15H21F3N2O/c1-14(11-21,20-9-2-7-19-8-10-20)12-3-5-13(6-4-12)15(16,17)18/h3-6,19,21H,2,7-11H2,1H3
InChIKeyBACLFIPKJXZMNT-UHFFFAOYSA-N
XLogP2.21
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol
CID 61049034
2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol
CID 61047834
2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol
CID 61048838
2-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 61054698
2-piperazin-1-yl-2-pyridin-3-ylpropan-1-ol
CID 61053881
2-(1,4-diazepan-1-yl)-2-(3-methylpyrazin-2-yl)propan-1-ol
CID 114080466
2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 22435906
2-(2,5-dimethylphenyl)-2-piperazin-1-ylpropan-1-ol
CID 61055498
(3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176546
2-[4-(4-bromophenoxy)phenyl]-2-piperidin-1-ylpropan-1-ol
CID 90861871
2-(2,3-dichlorophenyl)-2-piperazin-1-ylpropan-1-ol
CID 114079755
(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171178427

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol (CID 61048628) is 2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol is CC(CO)(c1ccc(C(F)(F)F)cc1)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is BACLFIPKJXZMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-14(11-21,20-9-2-7-19-8-10-20)12-3-5-13(6-4-12)15(16,17)18/h3-6,19,21H,2,7-11H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol?
2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 302.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 61048628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).