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

C15H21F3N2O — CID 64941897

IUPAC3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane
SMILESCC(C)C1CN(c2ccc(OC(F)(F)F)cc2)CCCN1
InChIInChI=1S/C15H21F3N2O/c1-11(2)14-10-20(9-3-8-19-14)12-4-6-13(7-5-12)21-15(16,17)18/h4-7,11,14,19H,3,8-10H2,1-2H3
InChIKeyWSWVIAGFFOGCRK-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.41
Rot. Bonds3

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

3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane (PubChem CID 64941897) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane
PubChem CID64941897
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane
SMILESCC(C)C1CN(c2ccc(OC(F)(F)F)cc2)CCCN1
InChIInChI=1S/C15H21F3N2O/c1-11(2)14-10-20(9-3-8-19-14)12-4-6-13(7-5-12)21-15(16,17)18/h4-7,11,14,19H,3,8-10H2,1-2H3
InChIKeyWSWVIAGFFOGCRK-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane
CID 64943324
3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943487
1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane
CID 64941914
3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]piperazine
CID 64925755
3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 64940918
1-[4-(trifluoromethoxy)phenyl]piperidin-3-ol
CID 71226421
ethane;1-[4-(trifluoromethoxy)phenyl]piperidin-3-amine
CID 142618828
1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631
4-deuterio-1-[4-(trifluoromethoxy)phenyl]piperidine
CID 175691853
3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943718
(S)-(4-pyrrolidin-1-ylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171252024
1-[4-(trifluoromethoxy)phenyl]pyrazolidine
CID 141290039

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane?
The IUPAC name of 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane (CID 64941897) is 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane?
The canonical SMILES for 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane is CC(C)C1CN(c2ccc(OC(F)(F)F)cc2)CCCN1.
What is the InChIKey of 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane?
The InChIKey is WSWVIAGFFOGCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-11(2)14-10-20(9-3-8-19-14)12-4-6-13(7-5-12)21-15(16,17)18/h4-7,11,14,19H,3,8-10H2,1-2H3.
What are the key properties of 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane?
3-propan-2-yl-1-[4-(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-[4-(trifluoromethoxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 64941897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).