1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile

C13H14FN3O2 — CID 79086554

IUPAC1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile
SMILESCOc1ccc(C(=O)N2CCNCC2C#N)cc1F
InChIInChI=1S/C13H14FN3O2/c1-19-12-3-2-9(6-11(12)14)13(18)17-5-4-16-8-10(17)7-15/h2-3,6,10,16H,4-5,8H2,1H3
InChIKeyYUEUGVRQNWSAKN-UHFFFAOYSA-N
MW263.27 g/mol
LogP0.77
Rot. Bonds2

About 1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile

1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile (PubChem CID 79086554) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile
PubChem CID79086554
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile
SMILESCOc1ccc(C(=O)N2CCNCC2C#N)cc1F
InChIInChI=1S/C13H14FN3O2/c1-19-12-3-2-9(6-11(12)14)13(18)17-5-4-16-8-10(17)7-15/h2-3,6,10,16H,4-5,8H2,1H3
InChIKeyYUEUGVRQNWSAKN-UHFFFAOYSA-N
XLogP0.77
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile
CID 79086259
1-(4-methoxybenzoyl)piperazine-2-carbonitrile
CID 79085900
(4-fluoro-3-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82756256
[2-(3-chlorophenyl)piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 120802367
1-(4-ethylbenzoyl)piperazine-2-carbonitrile
CID 79085258
1-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazine-2-carbonitrile
CID 79086360
(3-fluoro-4-methoxyphenyl)-pyrrolidin-3-ylmethanone
CID 116568282
1-(quinoline-6-carbonyl)piperazine-2-carbonitrile
CID 79086471
1-(2-oxo-1,3-dihydroindole-6-carbonyl)piperazine-2-carbonitrile
CID 102711618
(3-bromo-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705366
(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705661
1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79086081

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile?
The IUPAC name of 1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile (CID 79086554) is 1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile.
What is the SMILES notation for 1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile?
The canonical SMILES for 1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile is COc1ccc(C(=O)N2CCNCC2C#N)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile?
The InChIKey is YUEUGVRQNWSAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-19-12-3-2-9(6-11(12)14)13(18)17-5-4-16-8-10(17)7-15/h2-3,6,10,16H,4-5,8H2,1H3.
What are the key properties of 1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile?
1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile has a molecular weight of 263.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile is sourced from PubChem (CID 79086554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).