3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde

C11H10F4O2 — CID 163198159

IUPAC3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde
SMILESCC(C)Oc1c(F)cc(C=O)cc1C(F)(F)F
InChIInChI=1S/C11H10F4O2/c1-6(2)17-10-8(11(13,14)15)3-7(5-16)4-9(10)12/h3-6H,1-2H3
InChIKeyLIMACIRNLOYXFI-UHFFFAOYSA-N
MW250.19 g/mol
LogP3.44
Rot. Bonds3

About 3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde

3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde (PubChem CID 163198159) has the molecular formula C11H10F4O2 and a molecular weight of 250.19 g/mol. Its IUPAC name is 3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde
PubChem CID163198159
Molecular FormulaC11H10F4O2
Molecular Weight250.19 g/mol
Exact Mass250.06
IUPAC Name3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde
SMILESCC(C)Oc1c(F)cc(C=O)cc1C(F)(F)F
InChIInChI=1S/C11H10F4O2/c1-6(2)17-10-8(11(13,14)15)3-7(5-16)4-9(10)12/h3-6H,1-2H3
InChIKeyLIMACIRNLOYXFI-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde (CID 163198159) is 3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde is CC(C)Oc1c(F)cc(C=O)cc1C(F)(F)F.
What is the InChIKey of 3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde?
The InChIKey is LIMACIRNLOYXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O2/c1-6(2)17-10-8(11(13,14)15)3-7(5-16)4-9(10)12/h3-6H,1-2H3.
What are the key properties of 3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde?
3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde has a molecular weight of 250.19 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 163198159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).