1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol

C19H19F13O — CID 162347411

IUPAC1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
SMILESCCCCc1cccc(C(O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C19H19F13O/c1-3-4-6-11-7-5-8-12(9-11)13(33)10(2)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h5,7-10,13,33H,3-4,6H2,1-2H3
InChIKeyTYKCPJSQUXHSLS-UHFFFAOYSA-N
MW510.33 g/mol
LogP7.44
Rot. Bonds10

About 1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol

1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol (PubChem CID 162347411) has the molecular formula C19H19F13O and a molecular weight of 510.33 g/mol. Its IUPAC name is 1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol.

Molecular Properties

Compound Name1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
PubChem CID162347411
Molecular FormulaC19H19F13O
Molecular Weight510.33 g/mol
Exact Mass510.12
IUPAC Name1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
SMILESCCCCc1cccc(C(O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C19H19F13O/c1-3-4-6-11-7-5-8-12(9-11)13(33)10(2)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h5,7-10,13,33H,3-4,6H2,1-2H3
InChIKeyTYKCPJSQUXHSLS-UHFFFAOYSA-N
XLogP7.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.33
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol with MolForge

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Related Compounds

1-(3-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
CID 162347531
1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156764462
1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156764602
1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene
CID 156764295
1-butyl-3-(1-phenylethyl)benzene
CID 141315490
1-(3-butylphenyl)butan-1-ol
CID 158563510
3-amino-1-(3-butylphenyl)propan-1-ol
CID 71229266
1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
CID 162347557
4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile
CID 162347991
1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156763031
1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol
CID 162348115
1-(3-ethylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 103312595

Frequently Asked Questions

What is the IUPAC name of 1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
The IUPAC name of 1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol (CID 162347411) is 1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol.
What is the SMILES notation for 1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
The canonical SMILES for 1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol is CCCCc1cccc(C(O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
The InChIKey is TYKCPJSQUXHSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F13O/c1-3-4-6-11-7-5-8-12(9-11)13(33)10(2)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h5,7-10,13,33H,3-4,6H2,1-2H3.
What are the key properties of 1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol has a molecular weight of 510.33 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol is sourced from PubChem (CID 162347411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).