2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile

C14H17FN4O2 — CID 63344065

IUPAC2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C14H17FN4O2/c1-2-11(10-16)17-5-7-18(8-6-17)14-4-3-12(19(20)21)9-13(14)15/h3-4,9,11H,2,5-8H2,1H3
InChIKeyHQXXVOXNUBQERF-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.16
Rot. Bonds4

About 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile

2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile (PubChem CID 63344065) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile
PubChem CID63344065
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C14H17FN4O2/c1-2-11(10-16)17-5-7-18(8-6-17)14-4-3-12(19(20)21)9-13(14)15/h3-4,9,11H,2,5-8H2,1H3
InChIKeyHQXXVOXNUBQERF-UHFFFAOYSA-N
XLogP2.16
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-4-nitrophenyl)-4-[(2R)-1-methoxypropan-2-yl]piperazine
CID 95152202
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
5-chloro-2-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
CID 63343941
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 47464030
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile
CID 69324215
N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 58157308
N-ethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 25152076
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
CID 2948360
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile (CID 63344065) is 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile?
The InChIKey is HQXXVOXNUBQERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-2-11(10-16)17-5-7-18(8-6-17)14-4-3-12(19(20)21)9-13(14)15/h3-4,9,11H,2,5-8H2,1H3.
What are the key properties of 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile?
2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile has a molecular weight of 292.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63344065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).