3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol

C19H18F4O — CID 139776693

IUPAC3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol
SMILESCCCCCc1cc2c(c(F)c1F)-c1c(cc(O)c(F)c1F)CC2
InChIInChI=1S/C19H18F4O/c1-2-3-4-5-12-8-10-6-7-11-9-13(24)17(21)19(23)15(11)14(10)18(22)16(12)20/h8-9,24H,2-7H2,1H3
InChIKeyKBURONMGIJUXSB-UHFFFAOYSA-N
MW338.34 g/mol
LogP5.45
Rot. Bonds4

About 3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol

3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol (PubChem CID 139776693) has the molecular formula C19H18F4O and a molecular weight of 338.34 g/mol. Its IUPAC name is 3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol.

Molecular Properties

Compound Name3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol
PubChem CID139776693
Molecular FormulaC19H18F4O
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Name3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol
SMILESCCCCCc1cc2c(c(F)c1F)-c1c(cc(O)c(F)c1F)CC2
InChIInChI=1S/C19H18F4O/c1-2-3-4-5-12-8-10-6-7-11-9-13(24)17(21)19(23)15(11)14(10)18(22)16(12)20/h8-9,24H,2-7H2,1H3
InChIKeyKBURONMGIJUXSB-UHFFFAOYSA-N
XLogP5.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.34
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4,5-didecylbenzene-1,2-diol
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4-tricosylbenzene-1,3-diol
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3-methyl-6-(3,4,5,6-tetrafluoro-7-propyl-9,10-dihydrophenanthren-2-yl)-3,4-dihydro-2H-pyran
CID 118586733
4-chloro-6-heptylbenzene-1,3-diol
CID 23195029
4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol
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3-butoxy-7-(2-cyclohexylethyl)-5,6-difluoro-4-(trifluoromethyl)-1,2-dihydronaphthalene
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2-butyl-5-pentadecylphenol
CID 175271686

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol?
The IUPAC name of 3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol (CID 139776693) is 3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol.
What is the SMILES notation for 3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol?
The canonical SMILES for 3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol is CCCCCc1cc2c(c(F)c1F)-c1c(cc(O)c(F)c1F)CC2.
What is the InChIKey of 3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol?
The InChIKey is KBURONMGIJUXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O/c1-2-3-4-5-12-8-10-6-7-11-9-13(24)17(21)19(23)15(11)14(10)18(22)16(12)20/h8-9,24H,2-7H2,1H3.
What are the key properties of 3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol?
3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol has a molecular weight of 338.34 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol is sourced from PubChem (CID 139776693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).