1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one

C21H20F2O — CID 139850097

IUPAC1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one
SMILESCCCCCc1ccc(-c2ccc3c(c2)C=CC(=O)C3(F)F)cc1
InChIInChI=1S/C21H20F2O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-19-18(14-17)11-13-20(24)21(19,22)23/h6-14H,2-5H2,1H3
InChIKeyXMQUPCLVVLHFFF-UHFFFAOYSA-N
MW326.39 g/mol
LogP5.77
Rot. Bonds5

About 1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one

1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one (PubChem CID 139850097) has the molecular formula C21H20F2O and a molecular weight of 326.39 g/mol. Its IUPAC name is 1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one.

Molecular Properties

Compound Name1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one
PubChem CID139850097
Molecular FormulaC21H20F2O
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one
SMILESCCCCCc1ccc(-c2ccc3c(c2)C=CC(=O)C3(F)F)cc1
InChIInChI=1S/C21H20F2O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-19-18(14-17)11-13-20(24)21(19,22)23/h6-14H,2-5H2,1H3
InChIKeyXMQUPCLVVLHFFF-UHFFFAOYSA-N
XLogP5.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.39
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene
CID 139849942
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
2-ethyl-4-[4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 142281639
1,1-difluoro-6-(4-propylphenyl)-2H-naphthalen-2-ol
CID 139850207
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
1,4-bis(4-butylphenyl)-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-pentylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 167612803

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one?
The IUPAC name of 1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one (CID 139850097) is 1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one.
What is the SMILES notation for 1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one?
The canonical SMILES for 1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one is CCCCCc1ccc(-c2ccc3c(c2)C=CC(=O)C3(F)F)cc1.
What is the InChIKey of 1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one?
The InChIKey is XMQUPCLVVLHFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-19-18(14-17)11-13-20(24)21(19,22)23/h6-14H,2-5H2,1H3.
What are the key properties of 1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one?
1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one has a molecular weight of 326.39 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one is sourced from PubChem (CID 139850097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).