2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile

C14H7ClF3N3O3 — CID 66940256

IUPAC2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile
SMILESCc1nc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H7ClF3N3O3/c1-7-12(21(22)23)4-8(6-19)13(20-7)24-9-2-3-11(15)10(5-9)14(16,17)18/h2-5H,1H3
InChIKeyQLLQGTZIHHOYAP-UHFFFAOYSA-N
MW357.68 g/mol
LogP4.63
Rot. Bonds3

About 2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile

2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile (PubChem CID 66940256) has the molecular formula C14H7ClF3N3O3 and a molecular weight of 357.68 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile
PubChem CID66940256
Molecular FormulaC14H7ClF3N3O3
Molecular Weight357.68 g/mol
Exact Mass357.01
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile
SMILESCc1nc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H7ClF3N3O3/c1-7-12(21(22)23)4-8(6-19)13(20-7)24-9-2-3-11(15)10(5-9)14(16,17)18/h2-5H,1H3
InChIKeyQLLQGTZIHHOYAP-UHFFFAOYSA-N
XLogP4.63
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine
CID 58153380
3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid
CID 160784376
3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol
CID 158938626
2-(3-chloro-4-nitrophenoxy)-6-methylpyridine-3-carbonitrile
CID 62113771
4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43364396
4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 133463752
2-chloro-3-(4-methoxy-3-nitrophenoxy)-5,6-dimethylpyrazine
CID 103201617
2-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79876010
4-(2,5-dichlorophenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320716
1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene
CID 67775160
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537852

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile (CID 66940256) is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile is Cc1nc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile?
The InChIKey is QLLQGTZIHHOYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3N3O3/c1-7-12(21(22)23)4-8(6-19)13(20-7)24-9-2-3-11(15)10(5-9)14(16,17)18/h2-5H,1H3.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile?
2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile has a molecular weight of 357.68 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 66940256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).