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

C26H28F12N2O2 — CID 172550341

IUPAC4-[6-(4-amino-3-methoxy-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-methoxy-6-propylaniline
SMILESCCCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(CCC)c(N)c(OC)c2)cc(OC)c1N
InChIInChI=1S/C26H28F12N2O2/c1-5-7-13-9-15(11-17(41-3)19(13)39)21(27,28)23(31,32)25(35,36)26(37,38)24(33,34)22(29,30)16-10-14(8-6-2)20(40)18(12-16)42-4/h9-12H,5-8,39-40H2,1-4H3
InChIKeyUPTJBKZDHIAOSK-UHFFFAOYSA-N
MW628.50 g/mol
LogP8.20
Rot. Bonds13

About 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

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 (PubChem CID 172550341) has the molecular formula C26H28F12N2O2 and a molecular weight of 628.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[6-(4-amino-3-methoxy-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-methoxy-6-propylaniline
PubChem CID172550341
Molecular FormulaC26H28F12N2O2
Molecular Weight628.50 g/mol
Exact Mass628.20
IUPAC Name4-[6-(4-amino-3-methoxy-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-methoxy-6-propylaniline
SMILESCCCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(CCC)c(N)c(OC)c2)cc(OC)c1N
InChIInChI=1S/C26H28F12N2O2/c1-5-7-13-9-15(11-17(41-3)19(13)39)21(27,28)23(31,32)25(35,36)26(37,38)24(33,34)22(29,30)16-10-14(8-6-2)20(40)18(12-16)42-4/h9-12H,5-8,39-40H2,1-4H3
InChIKeyUPTJBKZDHIAOSK-UHFFFAOYSA-N
XLogP8.20
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.50
LogP ≤ 58.20
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-[6-(4-amino-3-methoxy-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-methoxy-6-propylaniline with MolForge

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Related Compounds

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
4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline
CID 172550407
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
4-[6-(4-amino-3-butan-2-yl-5-butylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-butan-2-yl-6-butylaniline
CID 172550499
5-fluoro-4-methoxy-2-propylaniline
CID 130537729
2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline
CID 177446076
4-fluoro-2,6-dipropylaniline
CID 137443416
2-methoxy-6-methyl-4-(trifluoromethyl)aniline
CID 131484039
4-methoxy-5-propyl-2-(trifluoromethyl)pyridine
CID 146203675
4-(4-amino-3,5-dipropylphenoxy)-2,6-dipropylaniline
CID 22061802
ethane;1-ethyl-5-fluoro-2-methoxy-4-propylbenzene
CID 168958922
(2S)-1-(2,5-dimethoxy-4-propylphenyl)propan-2-amine
CID 121489695

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(CCC)c(N)c(OC)c2)cc(OC)c1N.
What is the InChIKey of 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?
The InChIKey is UPTJBKZDHIAOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F12N2O2/c1-5-7-13-9-15(11-17(41-3)19(13)39)21(27,28)23(31,32)25(35,36)26(37,38)24(33,34)22(29,30)16-10-14(8-6-2)20(40)18(12-16)42-4/h9-12H,5-8,39-40H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 628.50 g/mol, XLogP of 8.20, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172550341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).