4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one

C19H18F2O — CID 83985204

IUPAC4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one
SMILESCC(=O)CCC1c2ccccc2CCc2cc(F)c(F)cc21
InChIInChI=1S/C19H18F2O/c1-12(22)6-9-16-15-5-3-2-4-13(15)7-8-14-10-18(20)19(21)11-17(14)16/h2-5,10-11,16H,6-9H2,1H3
InChIKeyXFADLEKHMOTHTD-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.56
Rot. Bonds3

About 4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one

4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one (PubChem CID 83985204) has the molecular formula C19H18F2O and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one.

Molecular Properties

Compound Name4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one
PubChem CID83985204
Molecular FormulaC19H18F2O
Molecular Weight300.35 g/mol
Exact Mass300.13
IUPAC Name4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one
SMILESCC(=O)CCC1c2ccccc2CCc2cc(F)c(F)cc21
InChIInChI=1S/C19H18F2O/c1-12(22)6-9-16-15-5-3-2-4-13(15)7-8-14-10-18(20)19(21)11-17(14)16/h2-5,10-11,16H,6-9H2,1H3
InChIKeyXFADLEKHMOTHTD-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-(3-oxobutyl)-3,4-dihydro-1H-naphthalen-2-one
CID 150600443
2-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-methylethanamine
CID 83985198
3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid
CID 83985211
3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid
CID 83985117
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid
CID 83985074
ethane;4-(9H-fluoren-9-yl)butan-2-one
CID 143985685
2-amino-2-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetic acid
CID 83985173
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274
8-(1,2,3,4-tetrahydronaphthalen-1-yl)octan-2-one
CID 141082859
3-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propanoic acid
CID 83985242
N-[3-(2,3-dihydro-1H-inden-1-ylamino)-4-fluorophenyl]acetamide
CID 43672603
methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate
CID 83985359

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one?
The IUPAC name of 4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one (CID 83985204) is 4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one.
What is the SMILES notation for 4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one?
The canonical SMILES for 4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one is CC(=O)CCC1c2ccccc2CCc2cc(F)c(F)cc21.
What is the InChIKey of 4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one?
The InChIKey is XFADLEKHMOTHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O/c1-12(22)6-9-16-15-5-3-2-4-13(15)7-8-14-10-18(20)19(21)11-17(14)16/h2-5,10-11,16H,6-9H2,1H3.
What are the key properties of 4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one?
4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one has a molecular weight of 300.35 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one is sourced from PubChem (CID 83985204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).