3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline

C16H17F2NO2 — CID 43731316

IUPAC3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline
SMILESCOc1ccc(NCc2ccc(C)cc2)cc1OC(F)F
InChIInChI=1S/C16H17F2NO2/c1-11-3-5-12(6-4-11)10-19-13-7-8-14(20-2)15(9-13)21-16(17)18/h3-9,16,19H,10H2,1-2H3
InChIKeyYRKGDILXQAJOQU-UHFFFAOYSA-N
MW293.31 g/mol
LogP4.22
Rot. Bonds6

About 3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline

3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline (PubChem CID 43731316) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline
PubChem CID43731316
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC Name3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline
SMILESCOc1ccc(NCc2ccc(C)cc2)cc1OC(F)F
InChIInChI=1S/C16H17F2NO2/c1-11-3-5-12(6-4-11)10-19-13-7-8-14(20-2)15(9-13)21-16(17)18/h3-9,16,19H,10H2,1-2H3
InChIKeyYRKGDILXQAJOQU-UHFFFAOYSA-N
XLogP4.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethoxy)-4-methoxy-N-(pyridin-4-ylmethyl)aniline
CID 43731334
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,5-dimethylaniline
CID 78851352
3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline
CID 43731307
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244063
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline
CID 102833403
3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044374
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245472
N'-[3-(difluoromethoxy)-4-methoxyphenyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 86995659
N-[(4-cyclopropylphenyl)methyl]-3,4-dimethoxyaniline
CID 79969085
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 24660317
2-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 43712827
4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline?
The IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline (CID 43731316) is 3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline.
What is the SMILES notation for 3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline?
The canonical SMILES for 3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline is COc1ccc(NCc2ccc(C)cc2)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline?
The InChIKey is YRKGDILXQAJOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO2/c1-11-3-5-12(6-4-11)10-19-13-7-8-14(20-2)15(9-13)21-16(17)18/h3-9,16,19H,10H2,1-2H3.
What are the key properties of 3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline?
3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline has a molecular weight of 293.31 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline is sourced from PubChem (CID 43731316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).