2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde

C45H50F8O4 — CID 159912257

IUPAC2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde
SMILESCCCCCCCc1ccc(C=O)c(F)c1F.CCCCCc1ccc(C=O)c(F)c1F.CCCc1ccc(C=O)c(F)c1F.CCc1ccc(C=O)c(F)c1F
InChIInChI=1S/C14H18F2O.C12H14F2O.C10H10F2O.C9H8F2O/c1-2-3-4-5-6-7-11-8-9-12(10-17)14(16)13(11)15;1-2-3-4-5-9-6-7-10(8-15)12(14)11(9)13;1-2-3-7-4-5-8(6-13)10(12)9(7)11;1-2-6-3-4-7(5-12)9(11)8(6)10/h8-10H,2-7H2,1H3;6-8H,2-5H2,1H3;4-6H,2-3H2,1H3;3-5H,2H2,1H3
InChIKeyNXIDIXJEHOIHGR-UHFFFAOYSA-N
MW806.88 g/mol
LogP12.87
Rot. Bonds17

About 2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde

2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde (PubChem CID 159912257) has the molecular formula C45H50F8O4 and a molecular weight of 806.88 g/mol. Its IUPAC name is 2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde.

Molecular Properties

Compound Name2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde
PubChem CID159912257
Molecular FormulaC45H50F8O4
Molecular Weight806.88 g/mol
Exact Mass806.36
IUPAC Name2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde
SMILESCCCCCCCc1ccc(C=O)c(F)c1F.CCCCCc1ccc(C=O)c(F)c1F.CCCc1ccc(C=O)c(F)c1F.CCc1ccc(C=O)c(F)c1F
InChIInChI=1S/C14H18F2O.C12H14F2O.C10H10F2O.C9H8F2O/c1-2-3-4-5-6-7-11-8-9-12(10-17)14(16)13(11)15;1-2-3-4-5-9-6-7-10(8-15)12(14)11(9)13;1-2-3-7-4-5-8(6-13)10(12)9(7)11;1-2-6-3-4-7(5-12)9(11)8(6)10/h8-10H,2-7H2,1H3;6-8H,2-5H2,1H3;4-6H,2-3H2,1H3;3-5H,2H2,1H3
InChIKeyNXIDIXJEHOIHGR-UHFFFAOYSA-N
XLogP12.87
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.88
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-ethyl-2,3-difluorobenzene
CID 139904703
2-fluoro-3-propylbenzaldehyde
CID 174795778
2,3-difluoro-1-hexyl-4-iodobenzene
CID 19911038
3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde
CID 101174824
3-chloro-4-ethyl-2-fluorobenzaldehyde
CID 178189070
1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 88997553
1-(2,3-difluoro-4-propylphenyl)-4-ethyl-2,3-difluorobenzene
CID 123581052
2,3-difluoro-4-hexylphenol
CID 19910978
2,4-dipentylbenzaldehyde
CID 19008550
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
2,3-dioctylbenzaldehyde
CID 175319778

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde?
The IUPAC name of 2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde (CID 159912257) is 2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde.
What is the SMILES notation for 2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde?
The canonical SMILES for 2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde is CCCCCCCc1ccc(C=O)c(F)c1F.CCCCCc1ccc(C=O)c(F)c1F.CCCc1ccc(C=O)c(F)c1F.CCc1ccc(C=O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde?
The InChIKey is NXIDIXJEHOIHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O.C12H14F2O.C10H10F2O.C9H8F2O/c1-2-3-4-5-6-7-11-8-9-12(10-17)14(16)13(11)15;1-2-3-4-5-9-6-7-10(8-15)12(14)11(9)13;1-2-3-7-4-5-8(6-13)10(12)9(7)11;1-2-6-3-4-7(5-12)9(11)8(6)10/h8-10H,2-7H2,1H3;6-8H,2-5H2,1H3;4-6H,2-3H2,1H3;3-5H,2H2,1H3.
What are the key properties of 2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde?
2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde has a molecular weight of 806.88 g/mol, XLogP of 12.87, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde is sourced from PubChem (CID 159912257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).