N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline

C15H14F3NO2 — CID 43380507

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCc2ccccc2OC(F)F)cc1F
InChIInChI=1S/C15H14F3NO2/c1-20-14-7-6-11(8-12(14)16)19-9-10-4-2-3-5-13(10)21-15(17)18/h2-8,15,19H,9H2,1H3
InChIKeyXMKMFPOUUOFARF-UHFFFAOYSA-N
MW297.28 g/mol
LogP4.05
Rot. Bonds6

About N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline

N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline (PubChem CID 43380507) has the molecular formula C15H14F3NO2 and a molecular weight of 297.28 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline
PubChem CID43380507
Molecular FormulaC15H14F3NO2
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCc2ccccc2OC(F)F)cc1F
InChIInChI=1S/C15H14F3NO2/c1-20-14-7-6-11(8-12(14)16)19-9-10-4-2-3-5-13(10)21-15(17)18/h2-8,15,19H,9H2,1H3
InChIKeyXMKMFPOUUOFARF-UHFFFAOYSA-N
XLogP4.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 54.05
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

N-[(2-aminophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 66385653
N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-5-methylaniline
CID 79055531
N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133373351
N-[(2-bromo-5-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380826
2-(difluoromethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 43235541
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methoxy-4-methylaniline
CID 60932232
1-[2-(difluoromethoxy)phenyl]-N-methoxymethanamine
CID 115280691
N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114842079
2-[(3-fluoro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61263249
2-chloro-6-[(3-fluoro-4-methoxyanilino)methyl]phenol
CID 112553741
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 78883616
3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791484

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline (CID 43380507) is N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline is COc1ccc(NCc2ccccc2OC(F)F)cc1F.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline?
The InChIKey is XMKMFPOUUOFARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2/c1-20-14-7-6-11(8-12(14)16)19-9-10-4-2-3-5-13(10)21-15(17)18/h2-8,15,19H,9H2,1H3.
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline?
N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline has a molecular weight of 297.28 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline is sourced from PubChem (CID 43380507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).