N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline

C14H12F3N3O3 — CID 24632049

IUPACN-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1cc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccn1
InChIInChI=1S/C14H12F3N3O3/c1-23-13-6-9(4-5-18-13)8-19-11-3-2-10(14(15,16)17)7-12(11)20(21)22/h2-7,19H,8H2,1H3
InChIKeyGHFCZRGAFDZTHG-UHFFFAOYSA-N
MW327.26 g/mol
LogP3.63
Rot. Bonds5

About N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline

N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 24632049) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID24632049
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC NameN-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1cc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccn1
InChIInChI=1S/C14H12F3N3O3/c1-23-13-6-9(4-5-18-13)8-19-11-3-2-10(14(15,16)17)7-12(11)20(21)22/h2-7,19H,8H2,1H3
InChIKeyGHFCZRGAFDZTHG-UHFFFAOYSA-N
XLogP3.63
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 53.63
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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Related Compounds

2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline
CID 61000755
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 24632050
N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 31663943
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 79492292
2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 75415547
N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 82873869
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133326051
N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide
CID 32874617
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
CID 62990430

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline (CID 24632049) is N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline is COc1cc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccn1.
What is the InChIKey of N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is GHFCZRGAFDZTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c1-23-13-6-9(4-5-18-13)8-19-11-3-2-10(14(15,16)17)7-12(11)20(21)22/h2-7,19H,8H2,1H3.
What are the key properties of N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 327.26 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 24632049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).