3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde

C15H14F4N2O2 — CID 170707674

IUPAC3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde
SMILESCOc1c(C=O)ccc(-c2nc(C(F)(F)F)cn2C(C)C)c1F
InChIInChI=1S/C15H14F4N2O2/c1-8(2)21-6-11(15(17,18)19)20-14(21)10-5-4-9(7-22)13(23-3)12(10)16/h4-8H,1-3H3
InChIKeyAIUYMVRUHASVFT-UHFFFAOYSA-N
MW330.28 g/mol
LogP4.11
Rot. Bonds4

About 3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde

3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde (PubChem CID 170707674) has the molecular formula C15H14F4N2O2 and a molecular weight of 330.28 g/mol. Its IUPAC name is 3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde
PubChem CID170707674
Molecular FormulaC15H14F4N2O2
Molecular Weight330.28 g/mol
Exact Mass330.10
IUPAC Name3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde
SMILESCOc1c(C=O)ccc(-c2nc(C(F)(F)F)cn2C(C)C)c1F
InChIInChI=1S/C15H14F4N2O2/c1-8(2)21-6-11(15(17,18)19)20-14(21)10-5-4-9(7-22)13(23-3)12(10)16/h4-8H,1-3H3
InChIKeyAIUYMVRUHASVFT-UHFFFAOYSA-N
XLogP4.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde?
The IUPAC name of 3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde (CID 170707674) is 3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde is COc1c(C=O)ccc(-c2nc(C(F)(F)F)cn2C(C)C)c1F.
What is the InChIKey of 3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde?
The InChIKey is AIUYMVRUHASVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N2O2/c1-8(2)21-6-11(15(17,18)19)20-14(21)10-5-4-9(7-22)13(23-3)12(10)16/h4-8H,1-3H3.
What are the key properties of 3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde?
3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde has a molecular weight of 330.28 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde is sourced from PubChem (CID 170707674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).