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

C15H21F3N2O — CID 64943289

IUPAC3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
SMILESCCCC1CN(c2ccccc2OC(F)(F)F)CCCN1
InChIInChI=1S/C15H21F3N2O/c1-2-6-12-11-20(10-5-9-19-12)13-7-3-4-8-14(13)21-15(16,17)18/h3-4,7-8,12,19H,2,5-6,9-11H2,1H3
InChIKeyDCMKAYKFAYHSHM-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.55
Rot. Bonds4

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

3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane (PubChem CID 64943289) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
PubChem CID64943289
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
SMILESCCCC1CN(c2ccccc2OC(F)(F)F)CCCN1
InChIInChI=1S/C15H21F3N2O/c1-2-6-12-11-20(10-5-9-19-12)13-7-3-4-8-14(13)21-15(16,17)18/h3-4,7-8,12,19H,2,5-6,9-11H2,1H3
InChIKeyDCMKAYKFAYHSHM-UHFFFAOYSA-N
XLogP3.55
TPSA24.50 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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane?
The IUPAC name of 3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane (CID 64943289) is 3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane?
The canonical SMILES for 3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane is CCCC1CN(c2ccccc2OC(F)(F)F)CCCN1.
What is the InChIKey of 3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane?
The InChIKey is DCMKAYKFAYHSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-2-6-12-11-20(10-5-9-19-12)13-7-3-4-8-14(13)21-15(16,17)18/h3-4,7-8,12,19H,2,5-6,9-11H2,1H3.
What are the key properties of 3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane?
3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane has a molecular weight of 302.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 64943289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).