1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane

C14H20ClFN2 — CID 107370824

IUPAC1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(c2cc(F)cc(Cl)c2)CCCN1
InChIInChI=1S/C14H20ClFN2/c1-3-14(2)10-18(6-4-5-17-14)13-8-11(15)7-12(16)9-13/h7-9,17H,3-6,10H2,1-2H3
InChIKeyNSLRZGMNZKXIRE-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.45
Rot. Bonds2

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

1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane (PubChem CID 107370824) has the molecular formula C14H20ClFN2 and a molecular weight of 270.78 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
PubChem CID107370824
Molecular FormulaC14H20ClFN2
Molecular Weight270.78 g/mol
Exact Mass270.13
IUPAC Name1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(c2cc(F)cc(Cl)c2)CCCN1
InChIInChI=1S/C14H20ClFN2/c1-3-14(2)10-18(6-4-5-17-14)13-8-11(15)7-12(16)9-13/h7-9,17H,3-6,10H2,1-2H3
InChIKeyNSLRZGMNZKXIRE-UHFFFAOYSA-N
XLogP3.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane
CID 107370808
1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64945535
3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane
CID 64943895
3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane
CID 107586903
3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane
CID 64943561
1-(4-chloro-3-methoxyphenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 107623388
1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 102855217
3-ethyl-3-methyl-1-naphthalen-2-yl-1,4-diazepane
CID 64949149
1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane
CID 116700942
3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane
CID 64945422
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane
CID 64943675
3-ethyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpiperazine
CID 64926311

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane (CID 107370824) is 1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane is CCC1(C)CN(c2cc(F)cc(Cl)c2)CCCN1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane?
The InChIKey is NSLRZGMNZKXIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2/c1-3-14(2)10-18(6-4-5-17-14)13-8-11(15)7-12(16)9-13/h7-9,17H,3-6,10H2,1-2H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane?
1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane has a molecular weight of 270.78 g/mol, XLogP of 3.45, 2 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-ethyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 107370824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).