(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine

C12H16F3NO — CID 171229811

IUPAC(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCCC(C)[C@H](N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-3-8(2)11(16)9-5-4-6-10(7-9)17-12(13,14)15/h4-8,11H,3,16H2,1-2H3/t8?,11-/m0/s1
InChIKeyBPLCHFFIBMNCAL-LYNSQETBSA-N
MW247.26 g/mol
LogP3.63
Rot. Bonds4

About (1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine

(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine (PubChem CID 171229811) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is (1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine.

Molecular Properties

Compound Name(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
PubChem CID171229811
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCCC(C)[C@H](N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-3-8(2)11(16)9-5-4-6-10(7-9)17-12(13,14)15/h4-8,11H,3,16H2,1-2H3/t8?,11-/m0/s1
InChIKeyBPLCHFFIBMNCAL-LYNSQETBSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol
CID 171264181
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 94895047
1-(3-ethoxyphenyl)-2-methylbutan-1-amine
CID 79444348
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171161785
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161781
2-cyclopropyl-1-[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 115854106
2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 107443824
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
(1R)-2,2,2-trideuterio-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 156699931
[4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]hydrazine
CID 105207651

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The IUPAC name of (1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine (CID 171229811) is (1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine.
What is the SMILES notation for (1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The canonical SMILES for (1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine is CCC(C)[C@H](N)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The InChIKey is BPLCHFFIBMNCAL-LYNSQETBSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-3-8(2)11(16)9-5-4-6-10(7-9)17-12(13,14)15/h4-8,11H,3,16H2,1-2H3/t8?,11-/m0/s1.
What are the key properties of (1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine?
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine has a molecular weight of 247.26 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine is sourced from PubChem (CID 171229811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).