1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane

C14H17BrF2N2 — CID 64945171

IUPAC1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane
SMILESFc1cc(F)c(N2CCCNC(C3CC3)C2)c(Br)c1
InChIInChI=1S/C14H17BrF2N2/c15-11-6-10(16)7-12(17)14(11)19-5-1-4-18-13(8-19)9-2-3-9/h6-7,9,13,18H,1-5,8H2
InChIKeyUDHFVVKFJLGZSC-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.31
Rot. Bonds2

About 1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane

1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane (PubChem CID 64945171) has the molecular formula C14H17BrF2N2 and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane
PubChem CID64945171
Molecular FormulaC14H17BrF2N2
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane
SMILESFc1cc(F)c(N2CCCNC(C3CC3)C2)c(Br)c1
InChIInChI=1S/C14H17BrF2N2/c15-11-6-10(16)7-12(17)14(11)19-5-1-4-18-13(8-19)9-2-3-9/h6-7,9,13,18H,1-5,8H2
InChIKeyUDHFVVKFJLGZSC-UHFFFAOYSA-N
XLogP3.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane
CID 83081680
1-(5-bromo-4-fluoro-2-methylphenyl)-3-cyclopropyl-1,4-diazepane
CID 107594258
3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane
CID 64945264
1-(2-bromo-5-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 107640057
1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 104781748
1-(2-bromo-6-fluorophenyl)-3-cyclohexylpiperazine
CID 107603913
3-cyclopropyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64943298
3-cyclopropyl-1-(2,3,5-trifluorophenyl)piperazine
CID 64952382
2-(2-bromo-4,6-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929189
3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane
CID 64869739
1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane
CID 107580032
1-(2-bromo-6-chloro-4-fluorophenyl)-3-tert-butyl-1,4-diazepane
CID 107617304

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane (CID 64945171) is 1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane is Fc1cc(F)c(N2CCCNC(C3CC3)C2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane?
The InChIKey is UDHFVVKFJLGZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2N2/c15-11-6-10(16)7-12(17)14(11)19-5-1-4-18-13(8-19)9-2-3-9/h6-7,9,13,18H,1-5,8H2.
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane?
1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane has a molecular weight of 331.20 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane is sourced from PubChem (CID 64945171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).