3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol

C13H10F6O2 — CID 103312648

IUPAC3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol
SMILESCc1cccc2cc(C(O)C(C(F)(F)F)C(F)(F)F)oc12
InChIInChI=1S/C13H10F6O2/c1-6-3-2-4-7-5-8(21-10(6)7)9(20)11(12(14,15)16)13(17,18)19/h2-5,9,11,20H,1H3
InChIKeySPIMIWVGFUBLHZ-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.52
Rot. Bonds2

About 3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol

3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol (PubChem CID 103312648) has the molecular formula C13H10F6O2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol
PubChem CID103312648
Molecular FormulaC13H10F6O2
Molecular Weight312.21 g/mol
Exact Mass312.06
IUPAC Name3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol
SMILESCc1cccc2cc(C(O)C(C(F)(F)F)C(F)(F)F)oc12
InChIInChI=1S/C13H10F6O2/c1-6-3-2-4-7-5-8(21-10(6)7)9(20)11(12(14,15)16)13(17,18)19/h2-5,9,11,20H,1H3
InChIKeySPIMIWVGFUBLHZ-UHFFFAOYSA-N
XLogP4.52
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol
CID 115836472
3-(2,2-difluoroethoxy)-1-(7-methyl-1-benzofuran-2-yl)propan-1-ol
CID 103147842
1-benzofuran-2-yl-(7-methyl-1-benzofuran-2-yl)methanol
CID 114723563
(3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanol
CID 114723638
3-methoxy-3-methyl-1-(7-methyl-1-benzofuran-2-yl)butan-1-ol
CID 103027711
(7-methyl-1-benzofuran-2-yl)-(2,4,5-trimethylfuran-3-yl)methanol
CID 115836437
2-ethoxy-2-methyl-1-(7-methyl-1-benzofuran-2-yl)propan-1-ol
CID 114727377
3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol
CID 115836469
1-(7-methyl-1-benzofuran-2-yl)propan-1-amine
CID 65440950
(7-methyl-1-benzofuran-2-yl)-(1-methylcyclopentyl)methanol
CID 115836488
(2-amino-5-fluorophenyl)-(7-methyl-1-benzofuran-2-yl)methanol
CID 114727209
1-(7-methyl-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanol
CID 114726617

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol?
The IUPAC name of 3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol (CID 103312648) is 3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol.
What is the SMILES notation for 3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol?
The canonical SMILES for 3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol is Cc1cccc2cc(C(O)C(C(F)(F)F)C(F)(F)F)oc12.
What is the InChIKey of 3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol?
The InChIKey is SPIMIWVGFUBLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O2/c1-6-3-2-4-7-5-8(21-10(6)7)9(20)11(12(14,15)16)13(17,18)19/h2-5,9,11,20H,1H3.
What are the key properties of 3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol?
3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol has a molecular weight of 312.21 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol is sourced from PubChem (CID 103312648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).