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

C14H21FN2 — CID 64870904

IUPAC3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
SMILESCCC1CN(Cc2ccc(F)cc2)CCCN1
InChIInChI=1S/C14H21FN2/c1-2-14-11-17(9-3-8-16-14)10-12-4-6-13(15)7-5-12/h4-7,14,16H,2-3,8-11H2,1H3
InChIKeyAKXRBMHEWGYABS-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.40
Rot. Bonds3

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

3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 64870904) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
PubChem CID64870904
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
SMILESCCC1CN(Cc2ccc(F)cc2)CCCN1
InChIInChI=1S/C14H21FN2/c1-2-14-11-17(9-3-8-16-14)10-12-4-6-13(15)7-5-12/h4-7,14,16H,2-3,8-11H2,1H3
InChIKeyAKXRBMHEWGYABS-UHFFFAOYSA-N
XLogP2.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane
CID 107888718
3-ethyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64871903
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870330
3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64872070
1-[(4-tert-butylphenyl)methyl]-3-propyl-1,4-diazepane
CID 64872270
1-benzyl-3-[(4-fluorophenyl)methyl]piperazine
CID 18703475
3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 82251351
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64857464
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane
CID 116790827

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane (CID 64870904) is 3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane is CCC1CN(Cc2ccc(F)cc2)CCCN1.
What is the InChIKey of 3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is AKXRBMHEWGYABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2/c1-2-14-11-17(9-3-8-16-14)10-12-4-6-13(15)7-5-12/h4-7,14,16H,2-3,8-11H2,1H3.
What are the key properties of 3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane?
3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 236.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64870904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).