4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde

C12H9F7O — CID 118064937

IUPAC4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1C=O
InChIInChI=1S/C12H9F7O/c1-6-3-8(4-7(2)9(6)5-20)10(13,11(14,15)16)12(17,18)19/h3-5H,1-2H3
InChIKeyBQOVJLHKWNTWAG-UHFFFAOYSA-N
MW302.19 g/mol
LogP4.41
Rot. Bonds2

About 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde (PubChem CID 118064937) has the molecular formula C12H9F7O and a molecular weight of 302.19 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde
PubChem CID118064937
Molecular FormulaC12H9F7O
Molecular Weight302.19 g/mol
Exact Mass302.05
IUPAC Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1C=O
InChIInChI=1S/C12H9F7O/c1-6-3-8(4-7(2)9(6)5-20)10(13,11(14,15)16)12(17,18)19/h3-5H,1-2H3
InChIKeyBQOVJLHKWNTWAG-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde?
The IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde (CID 118064937) is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1C=O.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde?
The InChIKey is BQOVJLHKWNTWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7O/c1-6-3-8(4-7(2)9(6)5-20)10(13,11(14,15)16)12(17,18)19/h3-5H,1-2H3.
What are the key properties of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde?
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde has a molecular weight of 302.19 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde is sourced from PubChem (CID 118064937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).