4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde

C20H10F14O2 — CID 87168407

IUPAC4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde
SMILESO=Cc1ccc(OC(F)(c2ccccc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H10F14O2/c21-14(12-4-2-1-3-5-12,36-13-8-6-11(10-35)7-9-13)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)34/h1-10H
InChIKeyMLISCSUPCFYGMN-UHFFFAOYSA-N
MW548.27 g/mol
LogP7.44
Rot. Bonds9

About 4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde

4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde (PubChem CID 87168407) has the molecular formula C20H10F14O2 and a molecular weight of 548.27 g/mol. Its IUPAC name is 4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde.

Molecular Properties

Compound Name4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde
PubChem CID87168407
Molecular FormulaC20H10F14O2
Molecular Weight548.27 g/mol
Exact Mass548.05
IUPAC Name4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde
SMILESO=Cc1ccc(OC(F)(c2ccccc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H10F14O2/c21-14(12-4-2-1-3-5-12,36-13-8-6-11(10-35)7-9-13)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)34/h1-10H
InChIKeyMLISCSUPCFYGMN-UHFFFAOYSA-N
XLogP7.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.27
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde?
The IUPAC name of 4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde (CID 87168407) is 4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde.
What is the SMILES notation for 4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde?
The canonical SMILES for 4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde is O=Cc1ccc(OC(F)(c2ccccc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde?
The InChIKey is MLISCSUPCFYGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F14O2/c21-14(12-4-2-1-3-5-12,36-13-8-6-11(10-35)7-9-13)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)34/h1-10H.
What are the key properties of 4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde?
4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde has a molecular weight of 548.27 g/mol, XLogP of 7.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde is sourced from PubChem (CID 87168407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).