1,8-difluoro-2-hexoxy-7-methylphenanthrene

C21H22F2O — CID 20821878

IUPAC1,8-difluoro-2-hexoxy-7-methylphenanthrene
SMILESCCCCCCOc1ccc2c(ccc3c(F)c(C)ccc32)c1F
InChIInChI=1S/C21H22F2O/c1-3-4-5-6-13-24-19-12-11-16-15-8-7-14(2)20(22)17(15)9-10-18(16)21(19)23/h7-12H,3-6,13H2,1-2H3
InChIKeyVGHBEWGYHMXVKE-UHFFFAOYSA-N
MW328.40 g/mol
LogP6.54
Rot. Bonds6

About 1,8-difluoro-2-hexoxy-7-methylphenanthrene

1,8-difluoro-2-hexoxy-7-methylphenanthrene (PubChem CID 20821878) has the molecular formula C21H22F2O and a molecular weight of 328.40 g/mol. Its IUPAC name is 1,8-difluoro-2-hexoxy-7-methylphenanthrene.

Molecular Properties

Compound Name1,8-difluoro-2-hexoxy-7-methylphenanthrene
PubChem CID20821878
Molecular FormulaC21H22F2O
Molecular Weight328.40 g/mol
Exact Mass328.16
IUPAC Name1,8-difluoro-2-hexoxy-7-methylphenanthrene
SMILESCCCCCCOc1ccc2c(ccc3c(F)c(C)ccc32)c1F
InChIInChI=1S/C21H22F2O/c1-3-4-5-6-13-24-19-12-11-16-15-8-7-14(2)20(22)17(15)9-10-18(16)21(19)23/h7-12H,3-6,13H2,1-2H3
InChIKeyVGHBEWGYHMXVKE-UHFFFAOYSA-N
XLogP6.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.40
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-1,8-difluoro-7-methylphenanthrene
CID 20821885
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352
2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene
CID 139679653
2-decoxy-1,8-difluoro-7-octylphenanthrene
CID 150546120
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
1-fluoro-2-heptoxy-7-octoxyphenanthrene
CID 21267320
2-fluoro-1-hexoxy-3-methylbenzene
CID 107662011
3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
CID 118458309
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658

Frequently Asked Questions

What is the IUPAC name of 1,8-difluoro-2-hexoxy-7-methylphenanthrene?
The IUPAC name of 1,8-difluoro-2-hexoxy-7-methylphenanthrene (CID 20821878) is 1,8-difluoro-2-hexoxy-7-methylphenanthrene.
What is the SMILES notation for 1,8-difluoro-2-hexoxy-7-methylphenanthrene?
The canonical SMILES for 1,8-difluoro-2-hexoxy-7-methylphenanthrene is CCCCCCOc1ccc2c(ccc3c(F)c(C)ccc32)c1F.
What is the InChIKey of 1,8-difluoro-2-hexoxy-7-methylphenanthrene?
The InChIKey is VGHBEWGYHMXVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O/c1-3-4-5-6-13-24-19-12-11-16-15-8-7-14(2)20(22)17(15)9-10-18(16)21(19)23/h7-12H,3-6,13H2,1-2H3.
What are the key properties of 1,8-difluoro-2-hexoxy-7-methylphenanthrene?
1,8-difluoro-2-hexoxy-7-methylphenanthrene has a molecular weight of 328.40 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-difluoro-2-hexoxy-7-methylphenanthrene is sourced from PubChem (CID 20821878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).