1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane

C14H18BrF3N2 — CID 64943404

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane
SMILESCC1(C)CN(c2ccc(Br)cc2C(F)(F)F)CCCN1
InChIInChI=1S/C14H18BrF3N2/c1-13(2)9-20(7-3-6-19-13)12-5-4-10(15)8-11(12)14(16,17)18/h4-5,8,19H,3,6-7,9H2,1-2H3
InChIKeyHMLMZJJIPOUJAP-UHFFFAOYSA-N
MW351.21 g/mol
LogP4.05
Rot. Bonds1

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane

1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane (PubChem CID 64943404) has the molecular formula C14H18BrF3N2 and a molecular weight of 351.21 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane
PubChem CID64943404
Molecular FormulaC14H18BrF3N2
Molecular Weight351.21 g/mol
Exact Mass350.06
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane
SMILESCC1(C)CN(c2ccc(Br)cc2C(F)(F)F)CCCN1
InChIInChI=1S/C14H18BrF3N2/c1-13(2)9-20(7-3-6-19-13)12-5-4-10(15)8-11(12)14(16,17)18/h4-5,8,19H,3,6-7,9H2,1-2H3
InChIKeyHMLMZJJIPOUJAP-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane (CID 64943404) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane is CC1(C)CN(c2ccc(Br)cc2C(F)(F)F)CCCN1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane?
The InChIKey is HMLMZJJIPOUJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2/c1-13(2)9-20(7-3-6-19-13)12-5-4-10(15)8-11(12)14(16,17)18/h4-5,8,19H,3,6-7,9H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane?
1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane has a molecular weight of 351.21 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 64943404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).