1-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C19H19BrClF3N2 — CID 4252408

IUPAC1-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(Cl)c(C(c2cccc(Br)c2)N2CCCNCC2)c1
InChIInChI=1S/C19H19BrClF3N2/c20-15-4-1-3-13(11-15)18(26-9-2-7-25-8-10-26)16-12-14(19(22,23)24)5-6-17(16)21/h1,3-6,11-12,18,25H,2,7-10H2
InChIKeyMRRUVZKQYPQIIU-UHFFFAOYSA-N
MW447.73 g/mol
LogP5.51
Rot. Bonds3

About 1-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 4252408) has the molecular formula C19H19BrClF3N2 and a molecular weight of 447.73 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID4252408
Molecular FormulaC19H19BrClF3N2
Molecular Weight447.73 g/mol
Exact Mass446.04
IUPAC Name1-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(Cl)c(C(c2cccc(Br)c2)N2CCCNCC2)c1
InChIInChI=1S/C19H19BrClF3N2/c20-15-4-1-3-13(11-15)18(26-9-2-7-25-8-10-26)16-12-14(19(22,23)24)5-6-17(16)21/h1,3-6,11-12,18,25H,2,7-10H2
InChIKeyMRRUVZKQYPQIIU-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-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 4252408) is 1-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1ccc(Cl)c(C(c2cccc(Br)c2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is MRRUVZKQYPQIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClF3N2/c20-15-4-1-3-13(11-15)18(26-9-2-7-25-8-10-26)16-12-14(19(22,23)24)5-6-17(16)21/h1,3-6,11-12,18,25H,2,7-10H2.
What are the key properties of 1-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(3-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-[(3-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 4252408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).