(1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine

C12H16F3NO — CID 171205463

IUPAC(1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine
SMILESCOc1cc([C@H](N)CCC(F)(F)F)ccc1C
InChIInChI=1S/C12H16F3NO/c1-8-3-4-9(7-11(8)17-2)10(16)5-6-12(13,14)15/h3-4,7,10H,5-6,16H2,1-2H3/t10-/m1/s1
InChIKeyUDVTZDKDMJMTPY-SNVBAGLBSA-N
MW247.26 g/mol
LogP3.35
Rot. Bonds4

About (1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine

(1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine (PubChem CID 171205463) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is (1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name(1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine
PubChem CID171205463
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name(1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine
SMILESCOc1cc([C@H](N)CCC(F)(F)F)ccc1C
InChIInChI=1S/C12H16F3NO/c1-8-3-4-9(7-11(8)17-2)10(16)5-6-12(13,14)15/h3-4,7,10H,5-6,16H2,1-2H3/t10-/m1/s1
InChIKeyUDVTZDKDMJMTPY-SNVBAGLBSA-N
XLogP3.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171200486
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol
CID 171225063
1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105023906
1-(3-methoxy-4-methylphenyl)decan-1-amine
CID 115831533
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171225064
(4R)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171205490
1-(3-methoxy-4-methylphenyl)hex-5-yn-1-amine
CID 105033862
(1R)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214534
(1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171234164
(3R)-3-amino-3-(3-methoxy-4-methylphenyl)propanenitrile
CID 55270810
(1S)-1-(3-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-amine
CID 131536439
(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride
CID 171225026

Frequently Asked Questions

What is the IUPAC name of (1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine?
The IUPAC name of (1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine (CID 171205463) is (1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine.
What is the SMILES notation for (1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine?
The canonical SMILES for (1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine is COc1cc([C@H](N)CCC(F)(F)F)ccc1C.
What is the InChIKey of (1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine?
The InChIKey is UDVTZDKDMJMTPY-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-8-3-4-9(7-11(8)17-2)10(16)5-6-12(13,14)15/h3-4,7,10H,5-6,16H2,1-2H3/t10-/m1/s1.
What are the key properties of (1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine?
(1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine has a molecular weight of 247.26 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine is sourced from PubChem (CID 171205463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).