4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine

C13H15F6NO — CID 103311787

IUPAC4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine
SMILESCOc1ccc(C)cc1CC(N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F6NO/c1-7-3-4-10(21-2)8(5-7)6-9(20)11(12(14,15)16)13(17,18)19/h3-5,9,11H,6,20H2,1-2H3
InChIKeyWWUHRSZFOSHUNN-UHFFFAOYSA-N
MW315.26 g/mol
LogP3.61
Rot. Bonds4

About 4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine

4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine (PubChem CID 103311787) has the molecular formula C13H15F6NO and a molecular weight of 315.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine
PubChem CID103311787
Molecular FormulaC13H15F6NO
Molecular Weight315.26 g/mol
Exact Mass315.11
IUPAC Name4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine
SMILESCOc1ccc(C)cc1CC(N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F6NO/c1-7-3-4-10(21-2)8(5-7)6-9(20)11(12(14,15)16)13(17,18)19/h3-5,9,11H,6,20H2,1-2H3
InChIKeyWWUHRSZFOSHUNN-UHFFFAOYSA-N
XLogP3.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-diethoxy-3-(2-methoxy-5-methylphenyl)propan-2-amine
CID 79495090
1-(2-methoxy-5-methylphenyl)butan-2-amine;hydrochloride
CID 170889680
[1-(2-methoxy-5-methylphenyl)-3,3-dimethylbutan-2-yl]hydrazine
CID 105203112
3-ethoxy-1-(2-methoxy-5-methylphenyl)hexan-2-amine
CID 116717547
1-(2-methoxy-5-methylphenyl)-5-methylhexan-2-amine
CID 55041467
1-methoxy-4-methyl-2-(3-methyl-2-propan-2-ylbutyl)benzene
CID 171593330
2-(2-methoxy-5-methylphenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 115826565
1-(2-fluoro-3-methylphenyl)-2-(2-methoxy-5-methylphenyl)ethanamine
CID 115826307
2-[1-(2-methoxy-5-methylphenyl)propan-2-yl]propane-1,3-diamine
CID 83933019
1-(3,4-dimethylphenyl)-3-(2-methoxy-5-methylphenyl)propan-2-amine
CID 62899800
2-fluoro-2-[(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine
CID 112566938
1-(2-methoxy-5-methylphenyl)undecan-2-amine
CID 115826519

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine (CID 103311787) is 4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine is COc1ccc(C)cc1CC(N)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine?
The InChIKey is WWUHRSZFOSHUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6NO/c1-7-3-4-10(21-2)8(5-7)6-9(20)11(12(14,15)16)13(17,18)19/h3-5,9,11H,6,20H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine?
4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine has a molecular weight of 315.26 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103311787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).