1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol

C12H7F6NO4 — CID 86753553

IUPAC1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol
SMILESCc1oc2c([N+](=O)[O-])cccc2c1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7F6NO4/c1-5-8(10(20,11(13,14)15)12(16,17)18)6-3-2-4-7(19(21)22)9(6)23-5/h2-4,20H,1H3
InChIKeyJCVGYLYMSUGCSA-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.96
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol

1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol (PubChem CID 86753553) has the molecular formula C12H7F6NO4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol
PubChem CID86753553
Molecular FormulaC12H7F6NO4
Molecular Weight343.18 g/mol
Exact Mass343.03
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol
SMILESCc1oc2c([N+](=O)[O-])cccc2c1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7F6NO4/c1-5-8(10(20,11(13,14)15)12(16,17)18)6-3-2-4-7(19(21)22)9(6)23-5/h2-4,20H,1H3
InChIKeyJCVGYLYMSUGCSA-UHFFFAOYSA-N
XLogP3.96
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol (CID 86753553) is 1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol is Cc1oc2c([N+](=O)[O-])cccc2c1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol?
The InChIKey is JCVGYLYMSUGCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F6NO4/c1-5-8(10(20,11(13,14)15)12(16,17)18)6-3-2-4-7(19(21)22)9(6)23-5/h2-4,20H,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol has a molecular weight of 343.18 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)propan-2-ol is sourced from PubChem (CID 86753553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).