3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine

C12H16F3NOS — CID 81194337

IUPAC3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NOS/c1-9(6-7-16)18(17)8-10-2-4-11(5-3-10)12(13,14)15/h2-5,9H,6-8,16H2,1H3
InChIKeyDJHAVLMBTSWACU-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.69
Rot. Bonds5

About 3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine

3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine (PubChem CID 81194337) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine
PubChem CID81194337
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NOS/c1-9(6-7-16)18(17)8-10-2-4-11(5-3-10)12(13,14)15/h2-5,9H,6-8,16H2,1H3
InChIKeyDJHAVLMBTSWACU-UHFFFAOYSA-N
XLogP2.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene
CID 102532950
3-[3-(trifluoromethyl)phenyl]sulfinylbutan-1-amine
CID 115478174
3-(thiophen-2-ylmethylsulfinyl)butan-1-amine
CID 81195723
3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine
CID 81194050
3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile
CID 81195170
4-amino-2-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 80542056
(2R)-2-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propane-1,2-diamine
CID 104868043
4-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753664
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
2,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 83160551
1-[(4-bromophenyl)sulfinylmethyl]-4-(trifluoromethyl)benzene
CID 175784498
N'-methyl-N'-[1-[4-(trifluoromethyl)phenyl]ethyl]ethane-1,2-diamine
CID 62682731

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine?
The IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine (CID 81194337) is 3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine.
What is the SMILES notation for 3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine?
The canonical SMILES for 3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine is CC(CCN)S(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine?
The InChIKey is DJHAVLMBTSWACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-9(6-7-16)18(17)8-10-2-4-11(5-3-10)12(13,14)15/h2-5,9H,6-8,16H2,1H3.
What are the key properties of 3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine?
3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine has a molecular weight of 279.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine is sourced from PubChem (CID 81194337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).