1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol

C18H18F13NO — CID 156763304

IUPAC1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
SMILESCCN(CC)c1cccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H18F13NO/c1-3-32(4-2)11-7-5-6-10(8-11)12(33)9-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h5-8,12,33H,3-4,9H2,1-2H3
InChIKeyCWUKFPCCVGQGBC-UHFFFAOYSA-N
MW511.32 g/mol
LogP6.70
Rot. Bonds10

About 1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol

1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol (PubChem CID 156763304) has the molecular formula C18H18F13NO and a molecular weight of 511.32 g/mol. Its IUPAC name is 1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol.

Molecular Properties

Compound Name1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
PubChem CID156763304
Molecular FormulaC18H18F13NO
Molecular Weight511.32 g/mol
Exact Mass511.12
IUPAC Name1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
SMILESCCN(CC)c1cccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H18F13NO/c1-3-32(4-2)11-7-5-6-10(8-11)12(33)9-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h5-8,12,33H,3-4,9H2,1-2H3
InChIKeyCWUKFPCCVGQGBC-UHFFFAOYSA-N
XLogP6.70
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.32
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol with MolForge

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Related Compounds

1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol
CID 156765433
1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156763031
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol
CID 156765512
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(3-methoxyphenyl)heptan-1-ol
CID 156764306
1-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl)phenyl]ethanone
CID 156763840
2-amino-1-[3-(diethylamino)phenyl]ethanol
CID 117297990
methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate
CID 156765834
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol
CID 156763018
1-(3-bromophenyl)-3,3,4,4,5,5,5-heptafluoropentan-1-ol
CID 156764796
1-(3-chlorophenyl)-3,3,4,4,5,5,5-heptafluoropentan-1-ol
CID 156763405
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(4-methylphenyl)heptan-1-ol
CID 156764052
2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol
CID 156764046

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
The IUPAC name of 1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol (CID 156763304) is 1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol.
What is the SMILES notation for 1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
The canonical SMILES for 1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol is CCN(CC)c1cccc(C(O)CC(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-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
The InChIKey is CWUKFPCCVGQGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F13NO/c1-3-32(4-2)11-7-5-6-10(8-11)12(33)9-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h5-8,12,33H,3-4,9H2,1-2H3.
What are the key properties of 1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol has a molecular weight of 511.32 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol is sourced from PubChem (CID 156763304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).