2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol

C11H12BrF3OS — CID 116627906

IUPAC2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol
SMILESOCC(CCSC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C11H12BrF3OS/c12-10-3-1-2-8(6-10)9(7-16)4-5-17-11(13,14)15/h1-3,6,9,16H,4-5,7H2
InChIKeyPOWGGEKMLAPXPD-UHFFFAOYSA-N
MW329.18 g/mol
LogP4.17
Rot. Bonds5

About 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol

2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol (PubChem CID 116627906) has the molecular formula C11H12BrF3OS and a molecular weight of 329.18 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol
PubChem CID116627906
Molecular FormulaC11H12BrF3OS
Molecular Weight329.18 g/mol
Exact Mass327.97
IUPAC Name2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol
SMILESOCC(CCSC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C11H12BrF3OS/c12-10-3-1-2-8(6-10)9(7-16)4-5-17-11(13,14)15/h1-3,6,9,16H,4-5,7H2
InChIKeyPOWGGEKMLAPXPD-UHFFFAOYSA-N
XLogP4.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617877
2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617873
4-amino-2-(3-bromophenyl)butan-1-ol
CID 115045172
(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891274
2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol
CID 79442851
2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol
CID 79442931
2-(3-bromophenyl)-3-(4-methylphenyl)propan-1-ol
CID 79443372
2-(3-bromophenyl)-3-cyclopentylpropan-1-ol
CID 79443530
1-(3-bromophenyl)-2,2,2-trifluoroethanol
CID 23423062
2-(3-bromophenyl)-2-phenylethanol
CID 118542656
2-(3-bromophenyl)-3-(4-fluoro-2-methylphenyl)propan-1-ol
CID 114349841
2-(3-bromophenyl)-3-(cyclopropylamino)propan-1-ol
CID 117242819

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol?
The IUPAC name of 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol (CID 116627906) is 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol.
What is the SMILES notation for 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol?
The canonical SMILES for 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol is OCC(CCSC(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol?
The InChIKey is POWGGEKMLAPXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3OS/c12-10-3-1-2-8(6-10)9(7-16)4-5-17-11(13,14)15/h1-3,6,9,16H,4-5,7H2.
What are the key properties of 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol?
2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol has a molecular weight of 329.18 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol is sourced from PubChem (CID 116627906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).