3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran

C10H9FO — CID 175717219

IUPAC3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran
SMILES[2H]c1cc2oc(C(C)F)c([2H])c2c([2H])c1[2H]
InChIInChI=1S/C10H9FO/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-7H,1H3/i2D,3D,4D,6D
InChIKeyTWBNWHXMELJJOO-UCSNGBFQSA-N
MW168.20 g/mol
LogP3.46
Rot. Bonds1

About 3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran

3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran (PubChem CID 175717219) has the molecular formula C10H9FO and a molecular weight of 168.20 g/mol. Its IUPAC name is 3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran.

Molecular Properties

Compound Name3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran
PubChem CID175717219
Molecular FormulaC10H9FO
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran
SMILES[2H]c1cc2oc(C(C)F)c([2H])c2c([2H])c1[2H]
InChIInChI=1S/C10H9FO/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-7H,1H3/i2D,3D,4D,6D
InChIKeyTWBNWHXMELJJOO-UCSNGBFQSA-N
XLogP3.46
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran
CID 175717154
1-(4,6-dideuterio-1-benzofuran-2-yl)ethanol
CID 175717148
2-bromo-1,3,4,5,6,7,8-heptadeuterionaphthalene
CID 89310078
1,2,3,6,8,9-hexadeuterio-7-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-4-(2,3,4,5-tetradeuteriophenyl)dibenzofuran
CID 167406558
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran
CID 160640378
2-(1-fluoroethyl)-1-benzofuran-4-amine
CID 84656832
1,2,3,4-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 164737898
1,2,3,6,8,9-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167419402
4,5,6,7,11,12,16,18,19-nonadeuterio-17-[2,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 170688308
1,2,3,5,6,8,10,11-octadeuterio-9-[2,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
CID 164830970
1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5-tetradeuterionaphthalen-2-yl)naphthalene
CID 175835765
1,2,3,4,5,6,7-heptadeuterio-10-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 166571661

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran?
The IUPAC name of 3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran (CID 175717219) is 3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran.
What is the SMILES notation for 3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran?
The canonical SMILES for 3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran is [2H]c1cc2oc(C(C)F)c([2H])c2c([2H])c1[2H].
What is the InChIKey of 3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran?
The InChIKey is TWBNWHXMELJJOO-UCSNGBFQSA-N. The full InChI is InChI=1S/C10H9FO/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-7H,1H3/i2D,3D,4D,6D.
What are the key properties of 3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran?
3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran has a molecular weight of 168.20 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetradeuterio-2-(1-fluoroethyl)-1-benzofuran is sourced from PubChem (CID 175717219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).