4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine

C16H15ClF3N3O3 — CID 22052211

IUPAC4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine
SMILESCOCC(C)Nc1nccc(-c2ccc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H15ClF3N3O3/c1-9(8-26-2)22-15-14(23(24)25)12(5-6-21-15)11-4-3-10(7-13(11)17)16(18,19)20/h3-7,9H,8H2,1-2H3,(H,21,22)
InChIKeyQXZVXSOCOSMVJW-UHFFFAOYSA-N
MW389.76 g/mol
LogP4.78
Rot. Bonds6

About 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine

4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine (PubChem CID 22052211) has the molecular formula C16H15ClF3N3O3 and a molecular weight of 389.76 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine
PubChem CID22052211
Molecular FormulaC16H15ClF3N3O3
Molecular Weight389.76 g/mol
Exact Mass389.08
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine
SMILESCOCC(C)Nc1nccc(-c2ccc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H15ClF3N3O3/c1-9(8-26-2)22-15-14(23(24)25)12(5-6-21-15)11-4-3-10(7-13(11)17)16(18,19)20/h3-7,9H,8H2,1-2H3,(H,21,22)
InChIKeyQXZVXSOCOSMVJW-UHFFFAOYSA-N
XLogP4.78
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.76
LogP ≤ 54.78
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine (CID 22052211) is 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine is COCC(C)Nc1nccc(-c2ccc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine?
The InChIKey is QXZVXSOCOSMVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O3/c1-9(8-26-2)22-15-14(23(24)25)12(5-6-21-15)11-4-3-10(7-13(11)17)16(18,19)20/h3-7,9H,8H2,1-2H3,(H,21,22).
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine?
4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine has a molecular weight of 389.76 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxypropan-2-yl)-3-nitropyridin-2-amine is sourced from PubChem (CID 22052211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).