2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile

C16H18FN3O — CID 110349596

IUPAC2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C16H18FN3O/c17-14-5-3-12(4-6-14)15(11-18)19-7-9-20(10-8-19)16(21)13-1-2-13/h3-6,13,15H,1-2,7-10H2
InChIKeyNLZVGOLLKMXSLL-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.94
Rot. Bonds3

About 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile

2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile (PubChem CID 110349596) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
PubChem CID110349596
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C16H18FN3O/c17-14-5-3-12(4-6-14)15(11-18)19-7-9-20(10-8-19)16(21)13-1-2-13/h3-6,13,15H,1-2,7-10H2
InChIKeyNLZVGOLLKMXSLL-UHFFFAOYSA-N
XLogP1.94
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide
CID 43072714
(2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 31789000
2-(4-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110349610
(2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile
CID 97252682
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-cyclohexylmethanone;hydrochloride
CID 155894968
2-(4-chlorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110350186
2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349868
2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 110349764
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
CID 96580820
2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile
CID 43050440
2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile
CID 84756597
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349642

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The IUPAC name of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile (CID 110349596) is 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile is N#CC(c1ccc(F)cc1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The InChIKey is NLZVGOLLKMXSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c17-14-5-3-12(4-6-14)15(11-18)19-7-9-20(10-8-19)16(21)13-1-2-13/h3-6,13,15H,1-2,7-10H2.
What are the key properties of 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile has a molecular weight of 287.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile is sourced from PubChem (CID 110349596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).