1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane

C15H21BrClFN2 — CID 107617304

IUPAC1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane
SMILESCC(C)(C)C1CN(c2c(Cl)cc(F)cc2Br)CCCN1
InChIInChI=1S/C15H21BrClFN2/c1-15(2,3)13-9-20(6-4-5-19-13)14-11(16)7-10(18)8-12(14)17/h7-8,13,19H,4-6,9H2,1-3H3
InChIKeyYOJCCUGVWYRLQU-UHFFFAOYSA-N
MW363.70 g/mol
LogP4.46
Rot. Bonds1

About 1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane

1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane (PubChem CID 107617304) has the molecular formula C15H21BrClFN2 and a molecular weight of 363.70 g/mol. Its IUPAC name is 1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane
PubChem CID107617304
Molecular FormulaC15H21BrClFN2
Molecular Weight363.70 g/mol
Exact Mass362.06
IUPAC Name1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane
SMILESCC(C)(C)C1CN(c2c(Cl)cc(F)cc2Br)CCCN1
InChIInChI=1S/C15H21BrClFN2/c1-15(2,3)13-9-20(6-4-5-19-13)14-11(16)7-10(18)8-12(14)17/h7-8,13,19H,4-6,9H2,1-3H3
InChIKeyYOJCCUGVWYRLQU-UHFFFAOYSA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.70
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane?
The IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane (CID 107617304) is 1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane?
The canonical SMILES for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane is CC(C)(C)C1CN(c2c(Cl)cc(F)cc2Br)CCCN1.
What is the InChIKey of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane?
The InChIKey is YOJCCUGVWYRLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClFN2/c1-15(2,3)13-9-20(6-4-5-19-13)14-11(16)7-10(18)8-12(14)17/h7-8,13,19H,4-6,9H2,1-3H3.
What are the key properties of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane?
1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane has a molecular weight of 363.70 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane is sourced from PubChem (CID 107617304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).