3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine

C14H10ClF3N2O2S — CID 141322366

IUPAC3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine
SMILESCC(Sc1cccnc1[N+](=O)[O-])c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C14H10ClF3N2O2S/c1-8(23-12-3-2-6-19-13(12)20(21)22)10-7-9(15)4-5-11(10)14(16,17)18/h2-8H,1H3
InChIKeyKFKLJZPHBAYQJR-UHFFFAOYSA-N
MW362.76 g/mol
LogP5.52
Rot. Bonds4

About 3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine

3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine (PubChem CID 141322366) has the molecular formula C14H10ClF3N2O2S and a molecular weight of 362.76 g/mol. Its IUPAC name is 3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine.

Molecular Properties

Compound Name3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine
PubChem CID141322366
Molecular FormulaC14H10ClF3N2O2S
Molecular Weight362.76 g/mol
Exact Mass362.01
IUPAC Name3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine
SMILESCC(Sc1cccnc1[N+](=O)[O-])c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C14H10ClF3N2O2S/c1-8(23-12-3-2-6-19-13(12)20(21)22)10-7-9(15)4-5-11(10)14(16,17)18/h2-8H,1H3
InChIKeyKFKLJZPHBAYQJR-UHFFFAOYSA-N
XLogP5.52
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.76
LogP ≤ 55.52
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-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine
CID 150989767
3-methylsulfanyl-2-nitropyridine
CID 130771705
(2-nitro-3-pyridinyl) thiocyanate
CID 133060510
3-fluoro-2-nitro-4-(trifluoromethyl)pyridine
CID 131072337
2-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridin-3-amine
CID 106293612
1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate
CID 134588654
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 40551951
(5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol
CID 122234775
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
CID 47073913
4-chloro-2-methyl-1-(trifluoromethyl)benzene
CID 12712338
1-(5-chloro-2-fluorophenyl)-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 114886168
(1R)-1-(2-nitro-3-pyridinyl)butan-1-amine
CID 55262751

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine?
The IUPAC name of 3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine (CID 141322366) is 3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine.
What is the SMILES notation for 3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine?
The canonical SMILES for 3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine is CC(Sc1cccnc1[N+](=O)[O-])c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine?
The InChIKey is KFKLJZPHBAYQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O2S/c1-8(23-12-3-2-6-19-13(12)20(21)22)10-7-9(15)4-5-11(10)14(16,17)18/h2-8H,1H3.
What are the key properties of 3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine?
3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine has a molecular weight of 362.76 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine is sourced from PubChem (CID 141322366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).