2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol

C11H12F4S — CID 123422475

IUPAC2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol
SMILESCCC(C)(S)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H12F4S/c1-3-10(2,16)8-5-4-7(6-9(8)12)11(13,14)15/h4-6,16H,3H2,1-2H3
InChIKeyLCHITZYNTMEVTI-UHFFFAOYSA-N
MW252.28 g/mol
LogP4.40
Rot. Bonds2

About 2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol

2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol (PubChem CID 123422475) has the molecular formula C11H12F4S and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol
PubChem CID123422475
Molecular FormulaC11H12F4S
Molecular Weight252.28 g/mol
Exact Mass252.06
IUPAC Name2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol
SMILESCCC(C)(S)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H12F4S/c1-3-10(2,16)8-5-4-7(6-9(8)12)11(13,14)15/h4-6,16H,3H2,1-2H3
InChIKeyLCHITZYNTMEVTI-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile
CID 134818936
1-tert-butyl-2-fluoro-4-(3-methylpentan-3-yl)benzene
CID 126704074
2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene
CID 154951797
[2-fluoro-4-(trifluoromethyl)phenyl]-methoxymethanediol
CID 171823177
3-[2,2-difluoro-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]azetidine
CID 146589281
2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene
CID 162605330
4-chloro-2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpentanoic acid
CID 145156762
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281
ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 107289959
2-fluoro-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 142108163
4-(2-aminobutan-2-yl)-3-fluoroaniline
CID 130134130
1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 123240524

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol (CID 123422475) is 2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol is CCC(C)(S)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol?
The InChIKey is LCHITZYNTMEVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4S/c1-3-10(2,16)8-5-4-7(6-9(8)12)11(13,14)15/h4-6,16H,3H2,1-2H3.
What are the key properties of 2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol?
2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol has a molecular weight of 252.28 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol is sourced from PubChem (CID 123422475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).