1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate

C11H13F3O3S — CID 122475545

IUPAC1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate
SMILESCCC(OS(C)(=O)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3O3S/c1-3-10(17-18(2,15)16)8-6-4-5-7-9(8)11(12,13)14/h4-7,10H,3H2,1-2H3
InChIKeyWHAANCUJTNAFKS-UHFFFAOYSA-N
MW282.28 g/mol
LogP3.13
Rot. Bonds4

About 1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate

1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate (PubChem CID 122475545) has the molecular formula C11H13F3O3S and a molecular weight of 282.28 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate
PubChem CID122475545
Molecular FormulaC11H13F3O3S
Molecular Weight282.28 g/mol
Exact Mass282.05
IUPAC Name1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate
SMILESCCC(OS(C)(=O)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3O3S/c1-3-10(17-18(2,15)16)8-6-4-5-7-9(8)11(12,13)14/h4-7,10H,3H2,1-2H3
InChIKeyWHAANCUJTNAFKS-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]ethanesulfonamide
CID 75518583
1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde
CID 122476017
(1S)-N-methyl-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 24890731
N-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]ethanesulfonamide
CID 59536927
(2R)-2-propan-2-yloxy-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 95001885
2-methyl-2-methylsulfonyl-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 115795993
N-[methylsulfonyl-[2-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide
CID 140931341
N-(2-methylsulfonylethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 54931550
N-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]ethanesulfonamide;hydrochloride
CID 68646688
N-(2-ethylsulfonylethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 75427916

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate (CID 122475545) is 1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate is CCC(OS(C)(=O)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate?
The InChIKey is WHAANCUJTNAFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S/c1-3-10(17-18(2,15)16)8-6-4-5-7-9(8)11(12,13)14/h4-7,10H,3H2,1-2H3.
What are the key properties of 1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate?
1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate has a molecular weight of 282.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate is sourced from PubChem (CID 122475545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).