2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde

C19H18F4O3 — CID 87295486

IUPAC2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde
SMILESCC(C)Oc1cc(OC(C)C)cc(-c2c(F)c(F)c(F)c(F)c2C=O)c1
InChIInChI=1S/C19H18F4O3/c1-9(2)25-12-5-11(6-13(7-12)26-10(3)4)15-14(8-24)16(20)18(22)19(23)17(15)21/h5-10H,1-4H3
InChIKeyVUOXPSRRTASXEH-UHFFFAOYSA-N
MW370.34 g/mol
LogP5.30
Rot. Bonds6

About 2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde

2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde (PubChem CID 87295486) has the molecular formula C19H18F4O3 and a molecular weight of 370.34 g/mol. Its IUPAC name is 2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde.

Molecular Properties

Compound Name2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde
PubChem CID87295486
Molecular FormulaC19H18F4O3
Molecular Weight370.34 g/mol
Exact Mass370.12
IUPAC Name2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde
SMILESCC(C)Oc1cc(OC(C)C)cc(-c2c(F)c(F)c(F)c(F)c2C=O)c1
InChIInChI=1S/C19H18F4O3/c1-9(2)25-12-5-11(6-13(7-12)26-10(3)4)15-14(8-24)16(20)18(22)19(23)17(15)21/h5-10H,1-4H3
InChIKeyVUOXPSRRTASXEH-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.34
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethoxy)-2,6-dimethylbenzaldehyde
CID 131524664
[3,5-di(propan-2-yloxy)phenyl]methylidenehydrazine
CID 168530321
3-chloro-5-propan-2-yloxybenzaldehyde
CID 131540218
ethane;2-hydroxy-6-propan-2-yl-4-propan-2-yloxybenzaldehyde
CID 176998359
1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
CID 134629986
2-fluoro-4-propan-2-yloxybenzaldehyde;methane
CID 166468133
2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde
CID 172650735
2-(4-fluorophenyl)-6-hydroxy-5-propan-2-yloxy-1-benzofuran-3-carbaldehyde
CID 130469029
5-(4-propan-2-yloxyphenyl)thiophene-3-carbaldehyde
CID 172649491
2,3,5,6-tetrafluoroterephthalaldehyde
CID 10420501
5-(difluoromethoxy)-2-formyl-3-methylbenzoic acid
CID 171032097
4-chloro-2-(4-fluorophenyl)-3-hydroxy-6-propan-2-ylbenzaldehyde
CID 23352465

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde?
The IUPAC name of 2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde (CID 87295486) is 2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde.
What is the SMILES notation for 2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde?
The canonical SMILES for 2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde is CC(C)Oc1cc(OC(C)C)cc(-c2c(F)c(F)c(F)c(F)c2C=O)c1.
What is the InChIKey of 2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde?
The InChIKey is VUOXPSRRTASXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O3/c1-9(2)25-12-5-11(6-13(7-12)26-10(3)4)15-14(8-24)16(20)18(22)19(23)17(15)21/h5-10H,1-4H3.
What are the key properties of 2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde?
2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde has a molecular weight of 370.34 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde is sourced from PubChem (CID 87295486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).