2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile

C16H18FN5 — CID 18918122

IUPAC2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile
SMILESCNC(=C(C#N)C#N)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H18FN5/c1-20-16(14(10-18)11-19)22-8-6-21(7-9-22)12-13-2-4-15(17)5-3-13/h2-5,20H,6-9,12H2,1H3
InChIKeyOSYFSKIQRXOEQT-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.42
Rot. Bonds4

About 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile

2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile (PubChem CID 18918122) has the molecular formula C16H18FN5 and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile
PubChem CID18918122
Molecular FormulaC16H18FN5
Molecular Weight299.35 g/mol
Exact Mass299.15
IUPAC Name2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile
SMILESCNC(=C(C#N)C#N)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H18FN5/c1-20-16(14(10-18)11-19)22-8-6-21(7-9-22)12-13-2-4-15(17)5-3-13/h2-5,20H,6-9,12H2,1H3
InChIKeyOSYFSKIQRXOEQT-UHFFFAOYSA-N
XLogP1.42
TPSA66.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-Fluorobenzyl)piperazine
CID 903813
1-(4-Fluorobenzyl)piperazine
CID 796563
1-(2-Fluorobenzyl)piperazine
CID 796168
N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 6467378
1-[(3-Fluorophenyl)methyl]piperazine hydrochloride
CID 17372747
1-[(4-Fluorophenyl)methyl]-3,3-dimethylpiperazine
CID 64834243
(Z)-3-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
CID 2106573
N-butyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 6468527
4-benzyl-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 14763437
1-[(4-Cyano-2-fluorophenyl)methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]urea
CID 53595876
N-[(3-cyanophenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71861963
N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 75435513

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile (CID 18918122) is 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile is CNC(=C(C#N)C#N)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile?
The InChIKey is OSYFSKIQRXOEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5/c1-20-16(14(10-18)11-19)22-8-6-21(7-9-22)12-13-2-4-15(17)5-3-13/h2-5,20H,6-9,12H2,1H3.
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile?
2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile has a molecular weight of 299.35 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile is sourced from PubChem (CID 18918122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).