1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine

C13H20FNO2 — CID 117355493

IUPAC1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine
SMILESCOc1cc(CC(C)(C)N)cc(CF)c1OC
InChIInChI=1S/C13H20FNO2/c1-13(2,15)7-9-5-10(8-14)12(17-4)11(6-9)16-3/h5-6H,7-8,15H2,1-4H3
InChIKeyPTHGFRNOVQTPPM-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.45
Rot. Bonds5

About 1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine

1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine (PubChem CID 117355493) has the molecular formula C13H20FNO2 and a molecular weight of 241.31 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine
PubChem CID117355493
Molecular FormulaC13H20FNO2
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine
SMILESCOc1cc(CC(C)(C)N)cc(CF)c1OC
InChIInChI=1S/C13H20FNO2/c1-13(2,15)7-9-5-10(8-14)12(17-4)11(6-9)16-3/h5-6H,7-8,15H2,1-4H3
InChIKeyPTHGFRNOVQTPPM-UHFFFAOYSA-N
XLogP2.45
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-2-methylpropan-2-amine
CID 117386556
1-[3-fluoro-5-(fluoromethyl)-2-methoxyphenyl]-2-methylpropan-2-amine
CID 117330478
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]-2-methylpropan-2-amine
CID 117391659
O-[2-[5-(fluoromethyl)-2,3-dimethoxyphenyl]ethyl]hydroxylamine
CID 117330369
1-(4-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropan-2-amine
CID 117335601
1-(3-bromo-2-fluoro-4,5-dimethoxyphenyl)-2-methylpropan-2-amine
CID 117491337
2,3-dimethyl-1,4-bis(3,4,5-trimethoxyphenyl)butane-2,3-diol
CID 10939314
1-(3-methoxy-4-methylphenyl)-2-methylpropan-2-amine
CID 83698352
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]-N-methoxymethanamine
CID 117330352
1-[2-(fluoromethyl)-6-methoxyphenyl]-2-methylpropan-2-amine
CID 117302010
1-(3-bromo-4-cyclopropyloxy-5-methoxyphenyl)-2-methylpropan-2-amine
CID 117499689
3-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117453769

Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine?
The IUPAC name of 1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine (CID 117355493) is 1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine is COc1cc(CC(C)(C)N)cc(CF)c1OC.
What is the InChIKey of 1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine?
The InChIKey is PTHGFRNOVQTPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2/c1-13(2,15)7-9-5-10(8-14)12(17-4)11(6-9)16-3/h5-6H,7-8,15H2,1-4H3.
What are the key properties of 1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine?
1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine has a molecular weight of 241.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-2-amine is sourced from PubChem (CID 117355493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).