2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde

C19H20F2O — CID 18552270

IUPAC2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde
SMILESCCCCCc1ccc(-c2cc(F)c(CC=O)c(F)c2)cc1
InChIInChI=1S/C19H20F2O/c1-2-3-4-5-14-6-8-15(9-7-14)16-12-18(20)17(10-11-22)19(21)13-16/h6-9,11-13H,2-5,10H2,1H3
InChIKeyNVRNERLFALNPDB-UHFFFAOYSA-N
MW302.36 g/mol
LogP5.11
Rot. Bonds7

About 2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde

2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde (PubChem CID 18552270) has the molecular formula C19H20F2O and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde
PubChem CID18552270
Molecular FormulaC19H20F2O
Molecular Weight302.36 g/mol
Exact Mass302.15
IUPAC Name2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde
SMILESCCCCCc1ccc(-c2cc(F)c(CC=O)c(F)c2)cc1
InChIInChI=1S/C19H20F2O/c1-2-3-4-5-14-6-8-15(9-7-14)16-12-18(20)17(10-11-22)19(21)13-16/h6-9,11-13H,2-5,10H2,1H3
InChIKeyNVRNERLFALNPDB-UHFFFAOYSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.36
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]ethanol
CID 18552265
2-(4-dodecylphenyl)acetaldehyde
CID 175020639
2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 67842427
1,3-difluoro-5-(4-hexylphenyl)benzene
CID 130468309
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
5-[4-[4-(4-butylphenyl)phenyl]phenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)phenyl]phenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[4-[4-(4-pentylphenyl)phenyl]phenyl]benzene;1,2,3-trifluoro-5-[4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 157287017
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2,6-difluoro-4-(4-propylphenyl)benzaldehyde
CID 22561373
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59247083
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde?
The IUPAC name of 2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde (CID 18552270) is 2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde?
The canonical SMILES for 2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde is CCCCCc1ccc(-c2cc(F)c(CC=O)c(F)c2)cc1.
What is the InChIKey of 2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde?
The InChIKey is NVRNERLFALNPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O/c1-2-3-4-5-14-6-8-15(9-7-14)16-12-18(20)17(10-11-22)19(21)13-16/h6-9,11-13H,2-5,10H2,1H3.
What are the key properties of 2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde?
2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde has a molecular weight of 302.36 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde is sourced from PubChem (CID 18552270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).