2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane

C12H18F3NO — CID 142886574

IUPAC2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane
SMILESCF.CNCCOc1ccc(C(F)F)cc1C
InChIInChI=1S/C11H15F2NO.CH3F/c1-8-7-9(11(12)13)3-4-10(8)15-6-5-14-2;1-2/h3-4,7,11,14H,5-6H2,1-2H3;1H3
InChIKeyHWDBCOFMAFANKM-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.12
Rot. Bonds5

About 2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane

2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane (PubChem CID 142886574) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane
PubChem CID142886574
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane
SMILESCF.CNCCOc1ccc(C(F)F)cc1C
InChIInChI=1S/C11H15F2NO.CH3F/c1-8-7-9(11(12)13)3-4-10(8)15-6-5-14-2;1-2/h3-4,7,11,14H,5-6H2,1-2H3;1H3
InChIKeyHWDBCOFMAFANKM-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)ethanamine
CID 61035897
N-methyl-3-(2-methyl-5-propan-2-ylphenoxy)propan-1-amine
CID 61036143
2-(4-butoxy-3-methylphenoxy)-N-methylethanamine
CID 123497187
N-methyl-2-(2-methylphenoxy)ethanamine;hydrochloride
CID 17178031
1-(4-ethoxy-3-methylphenyl)-N-methylethanamine
CID 82491203
3-(4-bromo-2-methylphenoxy)-N-propan-2-ylpropan-1-amine
CID 63217089
N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine
CID 63517402
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 63517078
1-(4-ethoxy-3-methylphenyl)-N,N'-dimethylmethanediamine
CID 116954340
2-(2,4-difluorophenoxy)-N-methylethanamine;hydrochloride
CID 86262296
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine
CID 62584526
1-[4-(4-methoxybutoxy)-3-methylphenyl]ethanamine
CID 113436823

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane?
The IUPAC name of 2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane (CID 142886574) is 2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane.
What is the SMILES notation for 2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane?
The canonical SMILES for 2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane is CF.CNCCOc1ccc(C(F)F)cc1C.
What is the InChIKey of 2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane?
The InChIKey is HWDBCOFMAFANKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO.CH3F/c1-8-7-9(11(12)13)3-4-10(8)15-6-5-14-2;1-2/h3-4,7,11,14H,5-6H2,1-2H3;1H3.
What are the key properties of 2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane?
2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane has a molecular weight of 249.28 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-2-methylphenoxy]-N-methylethanamine;fluoromethane is sourced from PubChem (CID 142886574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).