2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol

C18H16F15NO — CID 156764472

IUPAC2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
SMILESCN(C)c1cccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H16F15NO/c1-11(35,9-5-4-6-10(7-9)34(2)3)8-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h4-7,35H,8H2,1-3H3
InChIKeyZQTQQELXYRRLFM-UHFFFAOYSA-N
MW547.30 g/mol
LogP6.72
Rot. Bonds9

About 2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol

2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol (PubChem CID 156764472) has the molecular formula C18H16F15NO and a molecular weight of 547.30 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
PubChem CID156764472
Molecular FormulaC18H16F15NO
Molecular Weight547.30 g/mol
Exact Mass547.10
IUPAC Name2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
SMILESCN(C)c1cccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H16F15NO/c1-11(35,9-5-4-6-10(7-9)34(2)3)8-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h4-7,35H,8H2,1-3H3
InChIKeyZQTQQELXYRRLFM-UHFFFAOYSA-N
XLogP6.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.30
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol with MolForge

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Related Compounds

2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol
CID 156764046
N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline
CID 156763948
1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162348335
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-(4-fluorophenyl)nonan-2-ol
CID 156764661
[3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate
CID 156763880
2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol
CID 156765720
2-(4-ethylphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764263
4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile
CID 156764613
4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol
CID 156764671
4,4,5,5,6,6,6-heptafluoro-2-(4-phenylphenyl)hexan-2-ol
CID 156765464
2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764751
4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
CID 162347350

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol?
The IUPAC name of 2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol (CID 156764472) is 2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol.
What is the SMILES notation for 2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol?
The canonical SMILES for 2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol is CN(C)c1cccc(C(C)(O)CC(F)(F)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 2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol?
The InChIKey is ZQTQQELXYRRLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F15NO/c1-11(35,9-5-4-6-10(7-9)34(2)3)8-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h4-7,35H,8H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol?
2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol has a molecular weight of 547.30 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol is sourced from PubChem (CID 156764472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).