3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile

C14H8ClFN2O3 — CID 102665895

IUPAC3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile
SMILESN#Cc1ccc(COc2cc(F)ccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H8ClFN2O3/c15-12-5-9(7-17)1-2-10(12)8-21-14-6-11(16)3-4-13(14)18(19)20/h1-6H,8H2
InChIKeyPLONZHAYRJTUHR-UHFFFAOYSA-N
MW306.68 g/mol
LogP3.84
Rot. Bonds4

About 3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile

3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile (PubChem CID 102665895) has the molecular formula C14H8ClFN2O3 and a molecular weight of 306.68 g/mol. Its IUPAC name is 3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile
PubChem CID102665895
Molecular FormulaC14H8ClFN2O3
Molecular Weight306.68 g/mol
Exact Mass306.02
IUPAC Name3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile
SMILESN#Cc1ccc(COc2cc(F)ccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H8ClFN2O3/c15-12-5-9(7-17)1-2-10(12)8-21-14-6-11(16)3-4-13(14)18(19)20/h1-6H,8H2
InChIKeyPLONZHAYRJTUHR-UHFFFAOYSA-N
XLogP3.84
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.68
LogP ≤ 53.84
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

3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
CID 102665829
3-fluoro-4-[(5-fluoro-2-nitrophenyl)methoxy]benzonitrile
CID 103792151
3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
CID 133477901
3-chloro-4-[(2-methyl-6-nitrophenoxy)methyl]benzonitrile
CID 102665964
3-chloro-4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 102665921
4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663705
4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63885407
2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene
CID 52617947
4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665767
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile (CID 102665895) is 3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile is N#Cc1ccc(COc2cc(F)ccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile?
The InChIKey is PLONZHAYRJTUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN2O3/c15-12-5-9(7-17)1-2-10(12)8-21-14-6-11(16)3-4-13(14)18(19)20/h1-6H,8H2.
What are the key properties of 3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile?
3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile has a molecular weight of 306.68 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile is sourced from PubChem (CID 102665895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).