3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile

C22H22F2N2 — CID 138486531

IUPAC3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile
SMILESC=C/C=C(\NC)c1cc(F)cc(CCCCc2ccc(C#N)cc2F)c1
InChIInChI=1S/C22H22F2N2/c1-3-6-22(26-2)19-11-16(12-20(23)14-19)7-4-5-8-18-10-9-17(15-25)13-21(18)24/h3,6,9-14,26H,1,4-5,7-8H2,2H3/b22-6-
InChIKeyKNSGEYLAJGWFHM-HCDFXORVSA-N
MW352.43 g/mol
LogP5.15
Rot. Bonds8

About 3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile

3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile (PubChem CID 138486531) has the molecular formula C22H22F2N2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile
PubChem CID138486531
Molecular FormulaC22H22F2N2
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile
SMILESC=C/C=C(\NC)c1cc(F)cc(CCCCc2ccc(C#N)cc2F)c1
InChIInChI=1S/C22H22F2N2/c1-3-6-22(26-2)19-11-16(12-20(23)14-19)7-4-5-8-18-10-9-17(15-25)13-21(18)24/h3,6,9-14,26H,1,4-5,7-8H2,2H3/b22-6-
InChIKeyKNSGEYLAJGWFHM-HCDFXORVSA-N
XLogP5.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile
CID 145051101
4-[2-(2,4-difluorophenyl)ethylamino]-3-fluorobenzonitrile
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tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
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4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
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4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
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2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
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2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
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CID 111763601

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile (CID 138486531) is 3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile is C=C/C=C(\NC)c1cc(F)cc(CCCCc2ccc(C#N)cc2F)c1.
What is the InChIKey of 3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile?
The InChIKey is KNSGEYLAJGWFHM-HCDFXORVSA-N. The full InChI is InChI=1S/C22H22F2N2/c1-3-6-22(26-2)19-11-16(12-20(23)14-19)7-4-5-8-18-10-9-17(15-25)13-21(18)24/h3,6,9-14,26H,1,4-5,7-8H2,2H3/b22-6-.
What are the key properties of 3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile?
3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile has a molecular weight of 352.43 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[3-fluoro-5-[(1Z)-1-(methylamino)buta-1,3-dienyl]phenyl]butyl]benzonitrile is sourced from PubChem (CID 138486531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).