4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile

C13H5ClF2N2O3 — CID 81287464

IUPAC4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Oc2cc(Cl)ccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H5ClF2N2O3/c14-8-1-2-11(18(19)20)12(5-8)21-13-9(15)3-7(6-17)4-10(13)16/h1-5H
InChIKeyRTFORAKYJVVZFW-UHFFFAOYSA-N
MW310.64 g/mol
LogP4.19
Rot. Bonds3

About 4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile

4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile (PubChem CID 81287464) has the molecular formula C13H5ClF2N2O3 and a molecular weight of 310.64 g/mol. Its IUPAC name is 4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile
PubChem CID81287464
Molecular FormulaC13H5ClF2N2O3
Molecular Weight310.64 g/mol
Exact Mass310.00
IUPAC Name4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Oc2cc(Cl)ccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H5ClF2N2O3/c14-8-1-2-11(18(19)20)12(5-8)21-13-9(15)3-7(6-17)4-10(13)16/h1-5H
InChIKeyRTFORAKYJVVZFW-UHFFFAOYSA-N
XLogP4.19
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.64
LogP ≤ 54.19
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

[4-(5-chloro-2-nitrophenoxy)-3,5-difluorophenyl]methanol
CID 63078114
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
5-bromo-2-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050
3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
CID 133477901
3-(5-chloro-2-nitrophenoxy)pyridine-4-carbonitrile
CID 114287950
4-(5-chloro-2-nitrophenoxy)pyridine-2-carbonitrile
CID 55156102
3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile
CID 104831691
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764
1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene
CID 12569011
2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile (CID 81287464) is 4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile is N#Cc1cc(F)c(Oc2cc(Cl)ccc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile?
The InChIKey is RTFORAKYJVVZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF2N2O3/c14-8-1-2-11(18(19)20)12(5-8)21-13-9(15)3-7(6-17)4-10(13)16/h1-5H.
What are the key properties of 4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile?
4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile has a molecular weight of 310.64 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile is sourced from PubChem (CID 81287464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).