1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene

C20H19F — CID 174915902

IUPAC1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene
SMILESCC1(C)CCC(F)c2ccc3c(ccc4ccccc43)c21
InChIInChI=1S/C20H19F/c1-20(2)12-11-18(21)17-10-9-15-14-6-4-3-5-13(14)7-8-16(15)19(17)20/h3-10,18H,11-12H2,1-2H3
InChIKeyXMGNMRFSDMPAKK-UHFFFAOYSA-N
MW278.37 g/mol
LogP6.07
Rot. Bonds

About 1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene

1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene (PubChem CID 174915902) has the molecular formula C20H19F and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene.

Molecular Properties

Compound Name1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene
PubChem CID174915902
Molecular FormulaC20H19F
Molecular Weight278.37 g/mol
Exact Mass278.15
IUPAC Name1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene
SMILESCC1(C)CCC(F)c2ccc3c(ccc4ccccc43)c21
InChIInChI=1S/C20H19F/c1-20(2)12-11-18(21)17-10-9-15-14-6-4-3-5-13(14)7-8-16(15)19(17)20/h3-10,18H,11-12H2,1-2H3
InChIKeyXMGNMRFSDMPAKK-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.37
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene
CID 174715167
1,2-difluoro-1,2,3,4-tetrahydrochrysene
CID 174852608
phenanthrene;pyrene;triphenylene
CID 162115949
chrysene;iron
CID 157379031
1,1-dimethyl-3,4-dihydro-2H-chrysene
CID 174256276
ethene;picene
CID 175286520
chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
CID 162052721
butane;chrysene;ethane
CID 143984277
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 91470717
3,3-dimethyl-2,4-dihydro-1H-chrysene
CID 174587374
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 144670680
2,2-dimethyl-3,4-dihydro-1H-picene
CID 14298822

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene?
The IUPAC name of 1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene (CID 174915902) is 1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene.
What is the SMILES notation for 1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene?
The canonical SMILES for 1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene is CC1(C)CCC(F)c2ccc3c(ccc4ccccc43)c21.
What is the InChIKey of 1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene?
The InChIKey is XMGNMRFSDMPAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F/c1-20(2)12-11-18(21)17-10-9-15-14-6-4-3-5-13(14)7-8-16(15)19(17)20/h3-10,18H,11-12H2,1-2H3.
What are the key properties of 1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene?
1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene has a molecular weight of 278.37 g/mol, XLogP of 6.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4,4-dimethyl-2,3-dihydro-1H-chrysene is sourced from PubChem (CID 174915902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).