3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile

C15H20FN3 — CID 51075570

IUPAC3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile
SMILESN#CCCN1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C15H20FN3/c16-15-5-3-14(4-6-15)13-19-10-2-9-18(11-12-19)8-1-7-17/h3-6H,1-2,8-13H2
InChIKeyFLVCGTWFLHJCNC-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.25
Rot. Bonds4

About 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile

3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile (PubChem CID 51075570) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile
PubChem CID51075570
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile
SMILESN#CCCN1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C15H20FN3/c16-15-5-3-14(4-6-15)13-19-10-2-9-18(11-12-19)8-1-7-17/h3-6H,1-2,8-13H2
InChIKeyFLVCGTWFLHJCNC-UHFFFAOYSA-N
XLogP2.25
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile (CID 51075570) is 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile is N#CCCN1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile?
The InChIKey is FLVCGTWFLHJCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c16-15-5-3-14(4-6-15)13-19-10-2-9-18(11-12-19)8-1-7-17/h3-6H,1-2,8-13H2.
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile?
3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile has a molecular weight of 261.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile is sourced from PubChem (CID 51075570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).