1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane

C14H19BrF2N2 — CID 102855217

IUPAC1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(c2cc(Br)c(F)cc2F)CCCN1
InChIInChI=1S/C14H19BrF2N2/c1-3-14(2)9-19(6-4-5-18-14)13-7-10(15)11(16)8-12(13)17/h7-8,18H,3-6,9H2,1-2H3
InChIKeyWBJYRSWFAPPLNM-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.70
Rot. Bonds2

About 1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane

1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane (PubChem CID 102855217) has the molecular formula C14H19BrF2N2 and a molecular weight of 333.22 g/mol. Its IUPAC name is 1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
PubChem CID102855217
Molecular FormulaC14H19BrF2N2
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(c2cc(Br)c(F)cc2F)CCCN1
InChIInChI=1S/C14H19BrF2N2/c1-3-14(2)9-19(6-4-5-18-14)13-7-10(15)11(16)8-12(13)17/h7-8,18H,3-6,9H2,1-2H3
InChIKeyWBJYRSWFAPPLNM-UHFFFAOYSA-N
XLogP3.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

{2-[(3-Bromophenyl)amino]ethyl}dimethylamine
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CID 71143119

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane (CID 102855217) is 1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane is CCC1(C)CN(c2cc(Br)c(F)cc2F)CCCN1.
What is the InChIKey of 1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane?
The InChIKey is WBJYRSWFAPPLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF2N2/c1-3-14(2)9-19(6-4-5-18-14)13-7-10(15)11(16)8-12(13)17/h7-8,18H,3-6,9H2,1-2H3.
What are the key properties of 1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane?
1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane has a molecular weight of 333.22 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 102855217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).