2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile

C20H20FN3O — CID 110349514

IUPAC2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCc1cccc(C(=O)N2CCN(C(C#N)c3ccccc3F)CC2)c1
InChIInChI=1S/C20H20FN3O/c1-15-5-4-6-16(13-15)20(25)24-11-9-23(10-12-24)19(14-22)17-7-2-3-8-18(17)21/h2-8,13,19H,9-12H2,1H3
InChIKeyPPNSYGUECQQKKZ-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.16
Rot. Bonds3

About 2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile

2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 110349514) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
PubChem CID110349514
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCc1cccc(C(=O)N2CCN(C(C#N)c3ccccc3F)CC2)c1
InChIInChI=1S/C20H20FN3O/c1-15-5-4-6-16(13-15)20(25)24-11-9-23(10-12-24)19(14-22)17-7-2-3-8-18(17)21/h2-8,13,19H,9-12H2,1H3
InChIKeyPPNSYGUECQQKKZ-UHFFFAOYSA-N
XLogP3.16
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-2-(2-fluorophenyl)acetonitrile
CID 110349512
2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110350035
2-(2-fluorophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 110349546
2-(2-fluorophenyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetonitrile
CID 110349545
2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110350242
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone
CID 4224391
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349808
2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349687
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 63337612

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile (CID 110349514) is 2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile is Cc1cccc(C(=O)N2CCN(C(C#N)c3ccccc3F)CC2)c1.
What is the InChIKey of 2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is PPNSYGUECQQKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-15-5-4-6-16(13-15)20(25)24-11-9-23(10-12-24)19(14-22)17-7-2-3-8-18(17)21/h2-8,13,19H,9-12H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile?
2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 337.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 110349514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).