2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate

C12H13F4O3- — CID 54317082

IUPAC2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate
SMILESCCCOc1ccc(C)cc1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H13FO.C2HF3O2/c1-3-6-12-10-5-4-8(2)7-9(10)11;3-2(4,5)1(6)7/h4-5,7H,3,6H2,1-2H3;(H,6,7)/p-1
InChIKeySOZDWRVCLCBRDH-UHFFFAOYSA-M
MW281.23 g/mol
LogP2.22
Rot. Bonds3

About 2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate

2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate (PubChem CID 54317082) has the molecular formula C12H13F4O3- and a molecular weight of 281.23 g/mol. Its IUPAC name is 2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate
PubChem CID54317082
Molecular FormulaC12H13F4O3-
Molecular Weight281.23 g/mol
Exact Mass281.08
IUPAC Name2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate
SMILESCCCOc1ccc(C)cc1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H13FO.C2HF3O2/c1-3-6-12-10-5-4-8(2)7-9(10)11;3-2(4,5)1(6)7/h4-5,7H,3,6H2,1-2H3;(H,6,7)/p-1
InChIKeySOZDWRVCLCBRDH-UHFFFAOYSA-M
XLogP2.22
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluoro-4-methylphenoxy)ethanamine
CID 83695309
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid
CID 21333677
ethane;1-fluoro-4-methyl-2-propoxybenzene
CID 162531945
2-fluoro-4-(3-fluoro-4-propoxyphenyl)-1-propoxybenzene
CID 19799924
ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate
CID 91655173
ethane;1-(2-fluoro-4-methylphenoxy)-2-methylpropan-2-ol
CID 145227313
triethyl-[2-(2-fluoro-4-methylphenoxy)ethyl]phosphanium iodide
CID 157188616
butan-1-ol;2-fluoro-1-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]-4-methylbenzene
CID 142875818
3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one
CID 82051946
1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid
CID 161050479
2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide
CID 157057570

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate?
The IUPAC name of 2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate (CID 54317082) is 2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate?
The canonical SMILES for 2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate is CCCOc1ccc(C)cc1F.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate?
The InChIKey is SOZDWRVCLCBRDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13FO.C2HF3O2/c1-3-6-12-10-5-4-8(2)7-9(10)11;3-2(4,5)1(6)7/h4-5,7H,3,6H2,1-2H3;(H,6,7)/p-1.
What are the key properties of 2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate?
2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate has a molecular weight of 281.23 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate is sourced from PubChem (CID 54317082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).