4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile

C16H13FN2O — CID 42631678

IUPAC4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(F)c1/C=N/Cc1ccccc1
InChIInChI=1S/C16H13FN2O/c1-20-16-8-13(9-18)7-15(17)14(16)11-19-10-12-5-3-2-4-6-12/h2-8,11H,10H2,1H3/b19-11+
InChIKeyCYINVGYYPKFCRQ-YBFXNURJSA-N
MW268.29 g/mol
LogP3.33
Rot. Bonds4

About 4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile

4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile (PubChem CID 42631678) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile.

Molecular Properties

Compound Name4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile
PubChem CID42631678
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(F)c1/C=N/Cc1ccccc1
InChIInChI=1S/C16H13FN2O/c1-20-16-8-13(9-18)7-15(17)14(16)11-19-10-12-5-3-2-4-6-12/h2-8,11H,10H2,1H3/b19-11+
InChIKeyCYINVGYYPKFCRQ-YBFXNURJSA-N
XLogP3.33
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-4-phenylmethoxybenzonitrile
CID 57445722
3-fluoro-4-(2-methoxyphenoxy)benzonitrile
CID 43657455
3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile
CID 2229018
3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile
CID 61296343
N-benzyl-1-[3,5-bis(ethenoxy)-4-methoxyphenyl]methanimine
CID 11461025
4-[5-(benzyliminomethyl)furan-2-yl]benzonitrile
CID 126029032
2-(benzyliminomethyl)-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenol
CID 136947963
3-chloro-5-fluoro-4-phenylmethoxybenzonitrile
CID 117408938
4-[2-(2-fluorophenyl)-2-hydroxyethoxy]-3-methoxybenzonitrile
CID 110885092
4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile
CID 2974967
4-[[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]oxymethyl]benzonitrile
CID 2457929
N-benzyl-2-(2-chloro-4-cyano-6-methoxyphenoxy)acetamide
CID 7893217

Frequently Asked Questions

What is the IUPAC name of 4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile?
The IUPAC name of 4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile (CID 42631678) is 4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile.
What is the SMILES notation for 4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile?
The canonical SMILES for 4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile is COc1cc(C#N)cc(F)c1/C=N/Cc1ccccc1.
What is the InChIKey of 4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile?
The InChIKey is CYINVGYYPKFCRQ-YBFXNURJSA-N. The full InChI is InChI=1S/C16H13FN2O/c1-20-16-8-13(9-18)7-15(17)14(16)11-19-10-12-5-3-2-4-6-12/h2-8,11H,10H2,1H3/b19-11+.
What are the key properties of 4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile?
4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile has a molecular weight of 268.29 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzyliminomethyl)-3-fluoro-5-methoxybenzonitrile is sourced from PubChem (CID 42631678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).