2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine

C10H12F3NOS — CID 58684611

IUPAC2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine
SMILESNCCS(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H12F3NOS/c11-10(12,13)9-3-1-2-8(6-9)7-16(15)5-4-14/h1-3,6H,4-5,7,14H2
InChIKeyCVHUCWAVJCSFEE-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.91
Rot. Bonds4

About 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine

2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine (PubChem CID 58684611) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine
PubChem CID58684611
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine
SMILESNCCS(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H12F3NOS/c11-10(12,13)9-3-1-2-8(6-9)7-16(15)5-4-14/h1-3,6H,4-5,7,14H2
InChIKeyCVHUCWAVJCSFEE-UHFFFAOYSA-N
XLogP1.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 81195470
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1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 51113119
1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
CID 94812111
2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline
CID 61366901
5-methyl-3-[[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
CID 95593600
[3-(trifluoromethyl)phenyl]methylphosphonamidic acid
CID 57291400
N-(2,6-dimethylphenyl)-2-[(R)-[3-(trifluoromethyl)phenyl]methylsulfinyl]acetamide
CID 95169255
[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]phenyl]methanamine
CID 115478175
N-cyclopentyl-2-[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]acetamide
CID 95169267
2-(2,2-difluoro-2-phenylethyl)sulfinylethanamine
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2-[(3,4-dimethylphenyl)methylsulfinyl]ethanamine
CID 81175012

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine (CID 58684611) is 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine is NCCS(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine?
The InChIKey is CVHUCWAVJCSFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS/c11-10(12,13)9-3-1-2-8(6-9)7-16(15)5-4-14/h1-3,6H,4-5,7,14H2.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine?
2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine has a molecular weight of 251.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine is sourced from PubChem (CID 58684611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).