1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine

C14H16FN3O2 — CID 47464030

IUPAC1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
SMILESC#CCCN1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C14H16FN3O2/c1-2-3-6-16-7-9-17(10-8-16)14-5-4-12(18(19)20)11-13(14)15/h1,4-5,11H,3,6-10H2
InChIKeyNFZQHXYYKIDEMY-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.88
Rot. Bonds4

About 1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine

1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine (PubChem CID 47464030) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
PubChem CID47464030
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
SMILESC#CCCN1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C14H16FN3O2/c1-2-3-6-16-7-9-17(10-8-16)14-5-4-12(18(19)20)11-13(14)15/h1,4-5,11H,3,6-10H2
InChIKeyNFZQHXYYKIDEMY-UHFFFAOYSA-N
XLogP1.88
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 143599169
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid
CID 174174377
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine
CID 133453624
2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile
CID 63344065
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 2915650
1-(2-fluoro-4-nitrophenyl)-4-[(2R)-1-methoxypropan-2-yl]piperazine
CID 95152202

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine?
The IUPAC name of 1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine (CID 47464030) is 1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine?
The canonical SMILES for 1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine is C#CCCN1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine?
The InChIKey is NFZQHXYYKIDEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-2-3-6-16-7-9-17(10-8-16)14-5-4-12(18(19)20)11-13(14)15/h1,4-5,11H,3,6-10H2.
What are the key properties of 1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine?
1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine has a molecular weight of 277.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine is sourced from PubChem (CID 47464030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).