3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol

C12H16F3NOS — CID 107772234

IUPAC3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc(CN)cc1C(F)(F)F
InChIInChI=1S/C12H16F3NOS/c1-7(17)8(2)18-11-4-3-9(6-16)5-10(11)12(13,14)15/h3-5,7-8,17H,6,16H2,1-2H3
InChIKeyZMOHBMAPTFCUJX-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.03
Rot. Bonds4

About 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol

3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol (PubChem CID 107772234) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol
PubChem CID107772234
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc(CN)cc1C(F)(F)F
InChIInChI=1S/C12H16F3NOS/c1-7(17)8(2)18-11-4-3-9(6-16)5-10(11)12(13,14)15/h3-5,7-8,17H,6,16H2,1-2H3
InChIKeyZMOHBMAPTFCUJX-UHFFFAOYSA-N
XLogP3.03
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol
CID 107772317
3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol
CID 107772258
[4-iodo-3-(trifluoromethyl)phenyl]methanamine
CID 53414331
4-(aminomethyl)-2-(trifluoromethyl)aniline
CID 55255909
[3-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methanamine
CID 155419142
4-(aminomethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-(trifluoromethyl)aniline
CID 112662366
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]methanamine
CID 106926807
3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol
CID 107772358
N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide
CID 104517140
[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol
CID 89093308
1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 61317348
[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]methanamine
CID 63319742

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol (CID 107772234) is 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol is CC(O)C(C)Sc1ccc(CN)cc1C(F)(F)F.
What is the InChIKey of 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol?
The InChIKey is ZMOHBMAPTFCUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-7(17)8(2)18-11-4-3-9(6-16)5-10(11)12(13,14)15/h3-5,7-8,17H,6,16H2,1-2H3.
What are the key properties of 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol?
3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol has a molecular weight of 279.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).