1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane

C15H22ClFN2 — CID 107370808

IUPAC1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane
SMILESCCC1(CC)CN(c2cc(F)cc(Cl)c2)CCCN1
InChIInChI=1S/C15H22ClFN2/c1-3-15(4-2)11-19(7-5-6-18-15)14-9-12(16)8-13(17)10-14/h8-10,18H,3-7,11H2,1-2H3
InChIKeyXBLILFFSXVDZRZ-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.84
Rot. Bonds3

About 1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane

1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane (PubChem CID 107370808) has the molecular formula C15H22ClFN2 and a molecular weight of 284.81 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane
PubChem CID107370808
Molecular FormulaC15H22ClFN2
Molecular Weight284.81 g/mol
Exact Mass284.15
IUPAC Name1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane
SMILESCCC1(CC)CN(c2cc(F)cc(Cl)c2)CCCN1
InChIInChI=1S/C15H22ClFN2/c1-3-15(4-2)11-19(7-5-6-18-15)14-9-12(16)8-13(17)10-14/h8-10,18H,3-7,11H2,1-2H3
InChIKeyXBLILFFSXVDZRZ-UHFFFAOYSA-N
XLogP3.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 107370824
1-(2-bromo-4,6-difluorophenyl)-3,3-diethyl-1,4-diazepane
CID 64945368
3,3-diethyl-1-(3-fluorophenyl)piperazine
CID 64920188
1-(2-bromo-4-fluorophenyl)-3,3-diethyl-1,4-diazepane
CID 64943785
1-(4-chlorophenyl)-3,3-diethylpiperazine
CID 64925456
1-(3,5-dimethylphenyl)-3,3-diethylpiperazine
CID 64925611
3,3-diethyl-1-(3-methoxyphenyl)-1,4-diazepane
CID 64945493
3,3-diethyl-1-(2,3,5-trifluorophenyl)piperazine
CID 64952179
3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane
CID 64943529
1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane
CID 64945348
3,3-diethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane
CID 64942747
1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane
CID 116700942

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane (CID 107370808) is 1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane is CCC1(CC)CN(c2cc(F)cc(Cl)c2)CCCN1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane?
The InChIKey is XBLILFFSXVDZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2/c1-3-15(4-2)11-19(7-5-6-18-15)14-9-12(16)8-13(17)10-14/h8-10,18H,3-7,11H2,1-2H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane?
1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane has a molecular weight of 284.81 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane is sourced from PubChem (CID 107370808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).