3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane

C15H21F3N2O — CID 64943487

IUPAC3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
SMILESCC(C)C1CN(c2ccccc2OC(F)(F)F)CCCN1
InChIInChI=1S/C15H21F3N2O/c1-11(2)12-10-20(9-5-8-19-12)13-6-3-4-7-14(13)21-15(16,17)18/h3-4,6-7,11-12,19H,5,8-10H2,1-2H3
InChIKeySPCRZXKVZVIRJE-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.41
Rot. Bonds3

About 3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane

3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane (PubChem CID 64943487) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
PubChem CID64943487
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
SMILESCC(C)C1CN(c2ccccc2OC(F)(F)F)CCCN1
InChIInChI=1S/C15H21F3N2O/c1-11(2)12-10-20(9-5-8-19-12)13-6-3-4-7-14(13)21-15(16,17)18/h3-4,6-7,11-12,19H,5,8-10H2,1-2H3
InChIKeySPCRZXKVZVIRJE-UHFFFAOYSA-N
XLogP3.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943289
3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64941897
ethane;4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]piperidine
CID 176552586
1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane
CID 79771327
2-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrrolidine
CID 154695458
1-(4-fluoro-2-methoxyphenyl)-3-propan-2-ylpiperazine
CID 64951915
3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942519
1-methyl-4-[2-(trifluoromethoxy)phenyl]piperazine
CID 167238583
1-(2,4-dibromophenyl)-3-propan-2-yl-1,4-diazepane
CID 64944805
5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline
CID 64942773
1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane
CID 64941914
1-methylpiperidin-4-ol;1-[2-(trifluoromethoxy)phenyl]pyrrolidine
CID 157039254

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane?
The IUPAC name of 3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane (CID 64943487) is 3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane?
The canonical SMILES for 3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane is CC(C)C1CN(c2ccccc2OC(F)(F)F)CCCN1.
What is the InChIKey of 3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane?
The InChIKey is SPCRZXKVZVIRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-11(2)12-10-20(9-5-8-19-12)13-6-3-4-7-14(13)21-15(16,17)18/h3-4,6-7,11-12,19H,5,8-10H2,1-2H3.
What are the key properties of 3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane?
3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane has a molecular weight of 302.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 64943487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).