2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol

C12H16F3NOS — CID 90726805

IUPAC2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol
SMILESCSCC(c1ccc(C(F)(F)F)cc1)C(N)CO
InChIInChI=1S/C12H16F3NOS/c1-18-7-10(11(16)6-17)8-2-4-9(5-3-8)12(13,14)15/h2-5,10-11,17H,6-7,16H2,1H3
InChIKeyBWXVBRUQJSLNHA-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.47
Rot. Bonds5

About 2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol

2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 90726805) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID90726805
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol
SMILESCSCC(c1ccc(C(F)(F)F)cc1)C(N)CO
InChIInChI=1S/C12H16F3NOS/c1-18-7-10(11(16)6-17)8-2-4-9(5-3-8)12(13,14)15/h2-5,10-11,17H,6-7,16H2,1H3
InChIKeyBWXVBRUQJSLNHA-UHFFFAOYSA-N
XLogP2.47
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Amino-3-(4-(trifluoromethyl)phenyl)butan-1-ol
CID 65815519
2-Amino-3-(2-fluoro-4-methylphenyl)propan-1-ol
CID 21580027
2-Amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol;hydrochloride
CID 23213408
2-Amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol
CID 23213409
(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 25205017
(S)-b-Amino-4-(trifluoromethyl)benzenepropanol
CID 46911826
(2S)-2-amino-5-[(2-fluorophenyl)methylsulfanyl]pentan-1-ol
CID 57017610
(2S,3S,E)-2-amino-3-(4-(trifluoromethyl)phenyl)hex-4-en-1-ol
CID 57634111
(S)-3-Amino-4-(4-(trifluoromethyl)phenyl)butan-1-ol
CID 57950670
(2S)-2-amino-3-(2-fluoro-4-methylphenyl)propan-1-ol
CID 60013137
2-Amino-3-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 64574555
3-Amino-4-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 67062594

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of 2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol (CID 90726805) is 2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for 2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for 2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol is CSCC(c1ccc(C(F)(F)F)cc1)C(N)CO.
What is the InChIKey of 2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is BWXVBRUQJSLNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-18-7-10(11(16)6-17)8-2-4-9(5-3-8)12(13,14)15/h2-5,10-11,17H,6-7,16H2,1H3.
What are the key properties of 2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol?
2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 279.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 90726805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).