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

C11H14F3NOS — CID 81117978

IUPAC3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol
SMILESNc1ccc(CSCCCO)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3NOS/c12-11(13,14)10-6-9(15)3-2-8(10)7-17-5-1-4-16/h2-3,6,16H,1,4-5,7,15H2
InChIKeyGGEANNOATDFHAR-UHFFFAOYSA-N
MW265.30 g/mol
LogP2.90
Rot. Bonds5

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

3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol (PubChem CID 81117978) has the molecular formula C11H14F3NOS and a molecular weight of 265.30 g/mol. Its IUPAC name is 3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol
PubChem CID81117978
Molecular FormulaC11H14F3NOS
Molecular Weight265.30 g/mol
Exact Mass265.07
IUPAC Name3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol
SMILESNc1ccc(CSCCCO)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3NOS/c12-11(13,14)10-6-9(15)3-2-8(10)7-17-5-1-4-16/h2-3,6,16H,1,4-5,7,15H2
InChIKeyGGEANNOATDFHAR-UHFFFAOYSA-N
XLogP2.90
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
5-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]pentan-1-ol
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CID 147886806
CID 147886806
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethanol
CID 43417004
4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline
CID 81117774
4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline
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6-[4-amino-2-(trifluoromethyl)anilino]hexan-1-ol
CID 107843932
2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol
CID 114797152
4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline
CID 102924701
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline
CID 81117556
5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile
CID 66128937
4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline
CID 158064528

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol?
The IUPAC name of 3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol (CID 81117978) is 3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol is Nc1ccc(CSCCCO)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol?
The InChIKey is GGEANNOATDFHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NOS/c12-11(13,14)10-6-9(15)3-2-8(10)7-17-5-1-4-16/h2-3,6,16H,1,4-5,7,15H2.
What are the key properties of 3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol?
3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol has a molecular weight of 265.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol is sourced from PubChem (CID 81117978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).