2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde

C16H13F3O2 — CID 172650735

IUPAC2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde
SMILESCC(C)Oc1ccc(-c2cc(F)c(F)c(F)c2)cc1C=O
InChIInChI=1S/C16H13F3O2/c1-9(2)21-15-4-3-10(5-12(15)8-20)11-6-13(17)16(19)14(18)7-11/h3-9H,1-2H3
InChIKeyULZSNRLUHQPYDU-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.37
Rot. Bonds4

About 2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde

2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde (PubChem CID 172650735) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde.

Molecular Properties

Compound Name2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde
PubChem CID172650735
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde
SMILESCC(C)Oc1ccc(-c2cc(F)c(F)c(F)c2)cc1C=O
InChIInChI=1S/C16H13F3O2/c1-9(2)21-15-4-3-10(5-12(15)8-20)11-6-13(17)16(19)14(18)7-11/h3-9H,1-2H3
InChIKeyULZSNRLUHQPYDU-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde?
The IUPAC name of 2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde (CID 172650735) is 2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde.
What is the SMILES notation for 2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde?
The canonical SMILES for 2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde is CC(C)Oc1ccc(-c2cc(F)c(F)c(F)c2)cc1C=O.
What is the InChIKey of 2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde?
The InChIKey is ULZSNRLUHQPYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c1-9(2)21-15-4-3-10(5-12(15)8-20)11-6-13(17)16(19)14(18)7-11/h3-9H,1-2H3.
What are the key properties of 2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde?
2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde has a molecular weight of 294.27 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde is sourced from PubChem (CID 172650735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).