(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine

C12H16F3NO2 — CID 171235561

IUPAC(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine
SMILESCOc1cc(C)cc(OC)c1[C@@H](N)CC(F)(F)F
InChIInChI=1S/C12H16F3NO2/c1-7-4-9(17-2)11(10(5-7)18-3)8(16)6-12(13,14)15/h4-5,8H,6,16H2,1-3H3/t8-/m0/s1
InChIKeyIMKLWNWGBHWVSQ-QMMMGPOBSA-N
MW263.26 g/mol
LogP2.96
Rot. Bonds4

About (1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine

(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine (PubChem CID 171235561) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is (1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine
PubChem CID171235561
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine
SMILESCOc1cc(C)cc(OC)c1[C@@H](N)CC(F)(F)F
InChIInChI=1S/C12H16F3NO2/c1-7-4-9(17-2)11(10(5-7)18-3)8(16)6-12(13,14)15/h4-5,8H,6,16H2,1-3H3/t8-/m0/s1
InChIKeyIMKLWNWGBHWVSQ-QMMMGPOBSA-N
XLogP2.96
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
CID 171234280
3,3,3-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)propan-1-ol
CID 106680156
(1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride
CID 171235550
(1R)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 103694284
3,3,3-trifluoro-1-(2-fluoro-4,6-dimethylphenyl)propan-1-amine
CID 106881387
(1R)-1-(2,6-dimethoxy-4-methylphenyl)hexan-1-amine
CID 171215923
(3S)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251684
4-amino-4-(2-methoxy-4,6-dimethylphenyl)-2,2-dimethylbutanoic acid
CID 116938518
3,3,3-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-N-propylpropan-1-amine
CID 106680472
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171221953
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171202401
(1R)-3,3,3-trifluoro-1-(2-methoxynaphthalen-1-yl)propan-1-amine;hydrochloride
CID 171212938

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine?
The IUPAC name of (1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine (CID 171235561) is (1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for (1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine is COc1cc(C)cc(OC)c1[C@@H](N)CC(F)(F)F.
What is the InChIKey of (1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine?
The InChIKey is IMKLWNWGBHWVSQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-7-4-9(17-2)11(10(5-7)18-3)8(16)6-12(13,14)15/h4-5,8H,6,16H2,1-3H3/t8-/m0/s1.
What are the key properties of (1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine?
(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine has a molecular weight of 263.26 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 171235561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).