2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile

C15H11FN2O3 — CID 22030638

IUPAC2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(F)c(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H11FN2O3/c16-14-6-3-11(7-8-17)9-15(14)21-10-12-1-4-13(5-2-12)18(19)20/h1-6,9H,7,10H2
InChIKeyDZJHNONADMBFPE-UHFFFAOYSA-N
MW286.26 g/mol
LogP3.38
Rot. Bonds5

About 2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile

2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile (PubChem CID 22030638) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile
PubChem CID22030638
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(F)c(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H11FN2O3/c16-14-6-3-11(7-8-17)9-15(14)21-10-12-1-4-13(5-2-12)18(19)20/h1-6,9H,7,10H2
InChIKeyDZJHNONADMBFPE-UHFFFAOYSA-N
XLogP3.38
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-chloro-2-nitrophenoxy)methyl]phenyl]acetonitrile
CID 19050150
2-fluoro-6-[(4-nitrophenyl)methoxy]benzonitrile
CID 79015665
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile
CID 66874991
2-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile
CID 82152196
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
4-chloro-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 115980594
2-[(4-chlorophenyl)methoxy]-4-nitroaniline
CID 15181471
[5-fluoro-2-[(4-nitrophenyl)methoxy]phenyl]methanamine
CID 107694802
4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
CID 139941851
1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235957
2-[(4-chlorophenyl)methoxy]-5-nitroaniline
CID 65127132

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile (CID 22030638) is 2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile is N#CCc1ccc(F)c(OCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile?
The InChIKey is DZJHNONADMBFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c16-14-6-3-11(7-8-17)9-15(14)21-10-12-1-4-13(5-2-12)18(19)20/h1-6,9H,7,10H2.
What are the key properties of 2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile?
2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile has a molecular weight of 286.26 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile is sourced from PubChem (CID 22030638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).