2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine

C26H18Cl2F6N4O4 — CID 160779512

IUPAC2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine
SMILESCc1cc(N)cnc1Oc1ccc(Cl)c(C(F)(F)F)c1.Cc1cc([N+](=O)[O-])cnc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H8ClF3N2O3.C13H10ClF3N2O/c1-7-4-8(19(20)21)6-18-12(7)22-9-2-3-11(14)10(5-9)13(15,16)17;1-7-4-8(18)6-19-12(7)20-9-2-3-11(14)10(5-9)13(15,16)17/h2-6H,1H3;2-6H,18H2,1H3
InChIKeySAJSIFPTBANIKE-UHFFFAOYSA-N
MW635.35 g/mol
LogP9.20
Rot. Bonds5

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

2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine (PubChem CID 160779512) has the molecular formula C26H18Cl2F6N4O4 and a molecular weight of 635.35 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine
PubChem CID160779512
Molecular FormulaC26H18Cl2F6N4O4
Molecular Weight635.35 g/mol
Exact Mass634.06
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine
SMILESCc1cc(N)cnc1Oc1ccc(Cl)c(C(F)(F)F)c1.Cc1cc([N+](=O)[O-])cnc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H8ClF3N2O3.C13H10ClF3N2O/c1-7-4-8(19(20)21)6-18-12(7)22-9-2-3-11(14)10(5-9)13(15,16)17;1-7-4-8(18)6-19-12(7)20-9-2-3-11(14)10(5-9)13(15,16)17/h2-6H,1H3;2-6H,18H2,1H3
InChIKeySAJSIFPTBANIKE-UHFFFAOYSA-N
XLogP9.20
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.35
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine (CID 160779512) is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine is Cc1cc(N)cnc1Oc1ccc(Cl)c(C(F)(F)F)c1.Cc1cc([N+](=O)[O-])cnc1Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine?
The InChIKey is SAJSIFPTBANIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O3.C13H10ClF3N2O/c1-7-4-8(19(20)21)6-18-12(7)22-9-2-3-11(14)10(5-9)13(15,16)17;1-7-4-8(18)6-19-12(7)20-9-2-3-11(14)10(5-9)13(15,16)17/h2-6H,1H3;2-6H,18H2,1H3.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine?
2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine has a molecular weight of 635.35 g/mol, XLogP of 9.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine is sourced from PubChem (CID 160779512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).