4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline

C11H11F3N4O — CID 62756507

IUPAC4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2ccc(OC(F)F)c(F)c2)nn1
InChIInChI=1S/C11H11F3N4O/c1-18-6-8(16-17-18)5-15-7-2-3-10(9(12)4-7)19-11(13)14/h2-4,6,11,15H,5H2,1H3
InChIKeyQPYAOXHMOZKBJQ-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.17
Rot. Bonds5

About 4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline

4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline (PubChem CID 62756507) has the molecular formula C11H11F3N4O and a molecular weight of 272.23 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
PubChem CID62756507
Molecular FormulaC11H11F3N4O
Molecular Weight272.23 g/mol
Exact Mass272.09
IUPAC Name4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2ccc(OC(F)F)c(F)c2)nn1
InChIInChI=1S/C11H11F3N4O/c1-18-6-8(16-17-18)5-15-7-2-3-10(9(12)4-7)19-11(13)14/h2-4,6,11,15H,5H2,1H3
InChIKeyQPYAOXHMOZKBJQ-UHFFFAOYSA-N
XLogP2.17
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755449
4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline
CID 66415167
4-(difluoromethoxy)-3-fluoro-N-propylaniline
CID 60942479
4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole
CID 175294576
3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline
CID 55113512
N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114842079
N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline
CID 62756845
4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
CID 115743230
4-(difluoromethoxy)-3-fluoro-N-octylaniline
CID 63449455
N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114452668
4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 54864229
3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757012

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline (CID 62756507) is 4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline is Cn1cc(CNc2ccc(OC(F)F)c(F)c2)nn1.
What is the InChIKey of 4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline?
The InChIKey is QPYAOXHMOZKBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O/c1-18-6-8(16-17-18)5-15-7-2-3-10(9(12)4-7)19-11(13)14/h2-4,6,11,15H,5H2,1H3.
What are the key properties of 4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline?
4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline has a molecular weight of 272.23 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 62756507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).