1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C19H19BrClF3N2 — CID 3661544

IUPAC1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(Cl)c(C(c2ccc(Br)cc2)N2CCCNCC2)c1
InChIInChI=1S/C19H19BrClF3N2/c20-15-5-2-13(3-6-15)18(26-10-1-8-25-9-11-26)16-12-14(19(22,23)24)4-7-17(16)21/h2-7,12,18,25H,1,8-11H2
InChIKeyKOLRCEHXCWSFMT-UHFFFAOYSA-N
MW447.73 g/mol
LogP5.51
Rot. Bonds3

About 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 3661544) has the molecular formula C19H19BrClF3N2 and a molecular weight of 447.73 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID3661544
Molecular FormulaC19H19BrClF3N2
Molecular Weight447.73 g/mol
Exact Mass446.04
IUPAC Name1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(Cl)c(C(c2ccc(Br)cc2)N2CCCNCC2)c1
InChIInChI=1S/C19H19BrClF3N2/c20-15-5-2-13(3-6-15)18(26-10-1-8-25-9-11-26)16-12-14(19(22,23)24)4-7-17(16)21/h2-7,12,18,25H,1,8-11H2
InChIKeyKOLRCEHXCWSFMT-UHFFFAOYSA-N
XLogP5.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.73
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 3661544) is 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1ccc(Cl)c(C(c2ccc(Br)cc2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is KOLRCEHXCWSFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClF3N2/c20-15-5-2-13(3-6-15)18(26-10-1-8-25-9-11-26)16-12-14(19(22,23)24)4-7-17(16)21/h2-7,12,18,25H,1,8-11H2.
What are the key properties of 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 447.73 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 3661544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).