1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine

C12H16ClF2NO2 — CID 82719785

IUPAC1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine
SMILESCC(C)(C)ONCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C12H16ClF2NO2/c1-12(2,3)18-16-7-8-6-9(13)4-5-10(8)17-11(14)15/h4-6,11,16H,7H2,1-3H3
InChIKeyWNXPACDVIHQIAK-UHFFFAOYSA-N
MW279.71 g/mol
LogP3.76
Rot. Bonds5

About 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine

1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine (PubChem CID 82719785) has the molecular formula C12H16ClF2NO2 and a molecular weight of 279.71 g/mol. Its IUPAC name is 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine
PubChem CID82719785
Molecular FormulaC12H16ClF2NO2
Molecular Weight279.71 g/mol
Exact Mass279.08
IUPAC Name1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine
SMILESCC(C)(C)ONCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C12H16ClF2NO2/c1-12(2,3)18-16-7-8-6-9(13)4-5-10(8)17-11(14)15/h4-6,11,16H,7H2,1-3H3
InChIKeyWNXPACDVIHQIAK-UHFFFAOYSA-N
XLogP3.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine
CID 82715328
1-(2-bromo-5-chlorophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719676
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline
CID 63478583
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]ethanol
CID 43424974
2-bromo-5-chloro-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]aniline
CID 81268813
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 43234453
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-ethylaniline
CID 43425516
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine
CID 62693915
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline
CID 43425414
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 103933846
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid
CID 43619420

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine?
The IUPAC name of 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine (CID 82719785) is 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine.
What is the SMILES notation for 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine?
The canonical SMILES for 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine is CC(C)(C)ONCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine?
The InChIKey is WNXPACDVIHQIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2NO2/c1-12(2,3)18-16-7-8-6-9(13)4-5-10(8)17-11(14)15/h4-6,11,16H,7H2,1-3H3.
What are the key properties of 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine?
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine has a molecular weight of 279.71 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine is sourced from PubChem (CID 82719785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).