7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one

C14H14BrF3N2O — CID 154505014

IUPAC7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one
SMILESCN1C(=O)N(c2ccc(C(F)(F)F)cc2)CCC=C1CBr
InChIInChI=1S/C14H14BrF3N2O/c1-19-12(9-15)3-2-8-20(13(19)21)11-6-4-10(5-7-11)14(16,17)18/h3-7H,2,8-9H2,1H3
InChIKeyPFDPYCDSXDWSBS-UHFFFAOYSA-N
MW363.18 g/mol
LogP4.25
Rot. Bonds2

About 7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one

7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one (PubChem CID 154505014) has the molecular formula C14H14BrF3N2O and a molecular weight of 363.18 g/mol. Its IUPAC name is 7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one.

Molecular Properties

Compound Name7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one
PubChem CID154505014
Molecular FormulaC14H14BrF3N2O
Molecular Weight363.18 g/mol
Exact Mass362.02
IUPAC Name7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one
SMILESCN1C(=O)N(c2ccc(C(F)(F)F)cc2)CCC=C1CBr
InChIInChI=1S/C14H14BrF3N2O/c1-19-12(9-15)3-2-8-20(13(19)21)11-6-4-10(5-7-11)14(16,17)18/h3-7H,2,8-9H2,1H3
InChIKeyPFDPYCDSXDWSBS-UHFFFAOYSA-N
XLogP4.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one?
The IUPAC name of 7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one (CID 154505014) is 7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one.
What is the SMILES notation for 7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one?
The canonical SMILES for 7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one is CN1C(=O)N(c2ccc(C(F)(F)F)cc2)CCC=C1CBr.
What is the InChIKey of 7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one?
The InChIKey is PFDPYCDSXDWSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2O/c1-19-12(9-15)3-2-8-20(13(19)21)11-6-4-10(5-7-11)14(16,17)18/h3-7H,2,8-9H2,1H3.
What are the key properties of 7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one?
7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one has a molecular weight of 363.18 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-diazepin-2-one is sourced from PubChem (CID 154505014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).