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

C19H18F2O — CID 20821885

IUPAC2-butoxy-1,8-difluoro-7-methylphenanthrene
SMILESCCCCOc1ccc2c(ccc3c(F)c(C)ccc32)c1F
InChIInChI=1S/C19H18F2O/c1-3-4-11-22-17-10-9-14-13-6-5-12(2)18(20)15(13)7-8-16(14)19(17)21/h5-10H,3-4,11H2,1-2H3
InChIKeyAUPLGFDQIZJIER-UHFFFAOYSA-N
MW300.35 g/mol
LogP5.76
Rot. Bonds4

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

2-butoxy-1,8-difluoro-7-methylphenanthrene (PubChem CID 20821885) has the molecular formula C19H18F2O and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-butoxy-1,8-difluoro-7-methylphenanthrene.

Molecular Properties

Compound Name2-butoxy-1,8-difluoro-7-methylphenanthrene
PubChem CID20821885
Molecular FormulaC19H18F2O
Molecular Weight300.35 g/mol
Exact Mass300.13
IUPAC Name2-butoxy-1,8-difluoro-7-methylphenanthrene
SMILESCCCCOc1ccc2c(ccc3c(F)c(C)ccc32)c1F
InChIInChI=1S/C19H18F2O/c1-3-4-11-22-17-10-9-14-13-6-5-12(2)18(20)15(13)7-8-16(14)19(17)21/h5-10H,3-4,11H2,1-2H3
InChIKeyAUPLGFDQIZJIER-UHFFFAOYSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.35
LogP ≤ 55.76
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

1,8-difluoro-2-hexoxy-7-methylphenanthrene
CID 20821878
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352
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
2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene
CID 139679653
2-decoxy-1,8-difluoro-7-octylphenanthrene
CID 150546120
1-fluoro-2-heptoxy-7-octoxyphenanthrene
CID 21267320
1-butoxy-2,3-difluoro-4-methoxybenzene
CID 118933366
1-butoxy-2,3,4-trifluorobenzene
CID 53441447
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
3-butoxy-4,6-difluoro-7-propoxydibenzothiophene
CID 118458302
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1,8-difluoro-7-methylphenanthrene?
The IUPAC name of 2-butoxy-1,8-difluoro-7-methylphenanthrene (CID 20821885) is 2-butoxy-1,8-difluoro-7-methylphenanthrene.
What is the SMILES notation for 2-butoxy-1,8-difluoro-7-methylphenanthrene?
The canonical SMILES for 2-butoxy-1,8-difluoro-7-methylphenanthrene is CCCCOc1ccc2c(ccc3c(F)c(C)ccc32)c1F.
What is the InChIKey of 2-butoxy-1,8-difluoro-7-methylphenanthrene?
The InChIKey is AUPLGFDQIZJIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O/c1-3-4-11-22-17-10-9-14-13-6-5-12(2)18(20)15(13)7-8-16(14)19(17)21/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 2-butoxy-1,8-difluoro-7-methylphenanthrene?
2-butoxy-1,8-difluoro-7-methylphenanthrene has a molecular weight of 300.35 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1,8-difluoro-7-methylphenanthrene is sourced from PubChem (CID 20821885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).