4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline

C28H24F16N2O2 — CID 172550494

IUPAC4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline
SMILESCOc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(OC)c(N)c(C3CC3)c2)cc(C2CC2)c1N
InChIInChI=1S/C28H24F16N2O2/c1-47-17-9-13(7-15(19(17)45)11-3-4-11)21(29,30)23(33,34)25(37,38)27(41,42)28(43,44)26(39,40)24(35,36)22(31,32)14-8-16(12-5-6-12)20(46)18(10-14)48-2/h7-12H,3-6,45-46H2,1-2H3
InChIKeyOUFVAGHNTDBAFX-UHFFFAOYSA-N
MW724.48 g/mol
LogP9.32
Rot. Bonds13

About 4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline

4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline (PubChem CID 172550494) has the molecular formula C28H24F16N2O2 and a molecular weight of 724.48 g/mol. Its IUPAC name is 4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline.

Molecular Properties

Compound Name4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline
PubChem CID172550494
Molecular FormulaC28H24F16N2O2
Molecular Weight724.48 g/mol
Exact Mass724.16
IUPAC Name4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline
SMILESCOc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(OC)c(N)c(C3CC3)c2)cc(C2CC2)c1N
InChIInChI=1S/C28H24F16N2O2/c1-47-17-9-13(7-15(19(17)45)11-3-4-11)21(29,30)23(33,34)25(37,38)27(41,42)28(43,44)26(39,40)24(35,36)22(31,32)14-8-16(12-5-6-12)20(46)18(10-14)48-2/h7-12H,3-6,45-46H2,1-2H3
InChIKeyOUFVAGHNTDBAFX-UHFFFAOYSA-N
XLogP9.32
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.48
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline 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

4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline
CID 172550429
4-[6-(4-amino-3-tert-butyl-5-cyclopropylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-tert-butyl-6-cyclopropylaniline
CID 172550470
4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline
CID 172550510
4-[6-(4-amino-3-methoxy-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-methoxy-6-propylaniline
CID 172550341
4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline
CID 172550465
2-methoxy-6-methyl-4-(trifluoromethyl)aniline
CID 131484039
3-cyclopropyl-4,5-dimethoxyaniline
CID 89107680
2,6-dimethoxy-4-piperidin-4-ylaniline
CID 117345445
4-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]piperidine
CID 117467271
4,6-dicyclopropyl-3-methylbenzene-1,2-diamine
CID 124706868
2,6-dimethoxy-4-(piperidin-4-ylmethyl)aniline
CID 117379596
4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]piperidine
CID 117435548

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline?
The IUPAC name of 4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline (CID 172550494) is 4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline.
What is the SMILES notation for 4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline?
The canonical SMILES for 4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline is COc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(OC)c(N)c(C3CC3)c2)cc(C2CC2)c1N.
What is the InChIKey of 4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline?
The InChIKey is OUFVAGHNTDBAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F16N2O2/c1-47-17-9-13(7-15(19(17)45)11-3-4-11)21(29,30)23(33,34)25(37,38)27(41,42)28(43,44)26(39,40)24(35,36)22(31,32)14-8-16(12-5-6-12)20(46)18(10-14)48-2/h7-12H,3-6,45-46H2,1-2H3.
What are the key properties of 4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline?
4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline has a molecular weight of 724.48 g/mol, XLogP of 9.32, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline is sourced from PubChem (CID 172550494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).