3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline

C16H8F19NO — CID 91941222

IUPAC3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline
SMILESNc1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H8F19NO/c17-8(18,5-37-7-3-1-2-6(36)4-7)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h1-4H,5,36H2
InChIKeyQERMLTPIVJSKJY-UHFFFAOYSA-N
MW591.21 g/mol
LogP7.29
Rot. Bonds10

About 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline

3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline (PubChem CID 91941222) has the molecular formula C16H8F19NO and a molecular weight of 591.21 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline
PubChem CID91941222
Molecular FormulaC16H8F19NO
Molecular Weight591.21 g/mol
Exact Mass591.03
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline
SMILESNc1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H8F19NO/c17-8(18,5-37-7-3-1-2-6(36)4-7)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h1-4H,5,36H2
InChIKeyQERMLTPIVJSKJY-UHFFFAOYSA-N
XLogP7.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.21
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-fluoro-2-methylpropoxy)aniline
CID 84659068
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)thiophene
CID 46934302
4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol
CID 54382893
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene
CID 10887655
3-(3-aminophenoxy)-1,1,1-trifluoropropan-2-ol
CID 63901721
4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol
CID 118215227
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636
1-ethenyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)benzene
CID 59641467
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
3-(5-fluoropentoxy)aniline
CID 66646082
4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile
CID 20675264

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline (CID 91941222) is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline is Nc1cccc(OCC(F)(F)C(F)(F)C(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 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline?
The InChIKey is QERMLTPIVJSKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F19NO/c17-8(18,5-37-7-3-1-2-6(36)4-7)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h1-4H,5,36H2.
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline?
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline has a molecular weight of 591.21 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline is sourced from PubChem (CID 91941222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).