1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane

C13H18ClFN2 — CID 82482788

IUPAC1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane
SMILESFc1ccc(CCN2CCCNCC2)cc1Cl
InChIInChI=1S/C13H18ClFN2/c14-12-10-11(2-3-13(12)15)4-8-17-7-1-5-16-6-9-17/h2-3,10,16H,1,4-9H2
InChIKeyDSQVOMQTRHVZDI-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.32
Rot. Bonds3

About 1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane

1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane (PubChem CID 82482788) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane
PubChem CID82482788
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane
SMILESFc1ccc(CCN2CCCNCC2)cc1Cl
InChIInChI=1S/C13H18ClFN2/c14-12-10-11(2-3-13(12)15)4-8-17-7-1-5-16-6-9-17/h2-3,10,16H,1,4-9H2
InChIKeyDSQVOMQTRHVZDI-UHFFFAOYSA-N
XLogP2.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117492854
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
2-fluoro-N,N-dimethyl-5-(2-piperazin-1-ylethyl)aniline
CID 117111789
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane
CID 82086321
1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane
CID 83931363
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazine
CID 82130408
1-[2-(3-chloro-4-propan-2-ylsulfanylphenyl)ethyl]piperazine
CID 117481410
1-[2-(3-chloro-4-ethoxyphenyl)ethyl]piperazine
CID 95472670
1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
CID 82090319

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane (CID 82482788) is 1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane is Fc1ccc(CCN2CCCNCC2)cc1Cl.
What is the InChIKey of 1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane?
The InChIKey is DSQVOMQTRHVZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c14-12-10-11(2-3-13(12)15)4-8-17-7-1-5-16-6-9-17/h2-3,10,16H,1,4-9H2.
What are the key properties of 1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane?
1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane has a molecular weight of 256.75 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 82482788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).