3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol

C9H18F3NOS — CID 106146928

IUPAC3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
SMILESCC(C)(CCO)CNCCSC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-8(2,3-5-14)7-13-4-6-15-9(10,11)12/h13-14H,3-7H2,1-2H3
InChIKeyCQQJDHLPNVLXHI-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.24
Rot. Bonds7

About 3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol

3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol (PubChem CID 106146928) has the molecular formula C9H18F3NOS and a molecular weight of 245.31 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
PubChem CID106146928
Molecular FormulaC9H18F3NOS
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Name3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
SMILESCC(C)(CCO)CNCCSC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-8(2,3-5-14)7-13-4-6-15-9(10,11)12/h13-14H,3-7H2,1-2H3
InChIKeyCQQJDHLPNVLXHI-UHFFFAOYSA-N
XLogP2.24
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol
CID 106146552
4-[(3-hydroxy-3-methylbutyl)amino]-3,3-dimethylbutan-1-ol
CID 106146641
3,3-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butan-1-ol
CID 106146509
4,4-dimethyl-5-(3,3,3-trifluoropropylamino)pentan-1-ol
CID 106147109
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethylbutanenitrile
CID 106146761
methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
CID 106429028
4-(dodecylamino)-3,3-dimethylbutan-1-ol
CID 106146657
4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3,3-dimethylbutan-1-ol
CID 106146692
3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol
CID 106146633
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 114616982
N'-hydroxy-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethylbutanimidamide
CID 106148640
5-(4-hydroxybutylamino)-4,4-dimethylpentan-1-ol
CID 106147208

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol?
The IUPAC name of 3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol (CID 106146928) is 3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol?
The canonical SMILES for 3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol is CC(C)(CCO)CNCCSC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol?
The InChIKey is CQQJDHLPNVLXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NOS/c1-8(2,3-5-14)7-13-4-6-15-9(10,11)12/h13-14H,3-7H2,1-2H3.
What are the key properties of 3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol?
3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol has a molecular weight of 245.31 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol is sourced from PubChem (CID 106146928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).