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

C32H36F12N2 — CID 172550470

IUPAC4-[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
SMILESCC(C)(C)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(C3CC3)c(N)c(C(C)(C)C)c2)cc(C2CC2)c1N
InChIInChI=1S/C32H36F12N2/c1-25(2,3)21-13-17(11-19(23(21)45)15-7-8-15)27(33,34)29(37,38)31(41,42)32(43,44)30(39,40)28(35,36)18-12-20(16-9-10-16)24(46)22(14-18)26(4,5)6/h11-16H,7-10,45-46H2,1-6H3
InChIKeyKPPXBLHCKHKOPU-UHFFFAOYSA-N
MW676.63 g/mol
LogP10.63
Rot. Bonds9

About 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

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 (PubChem CID 172550470) has the molecular formula C32H36F12N2 and a molecular weight of 676.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID172550470
Molecular FormulaC32H36F12N2
Molecular Weight676.63 g/mol
Exact Mass676.27
IUPAC Name4-[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
SMILESCC(C)(C)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(C3CC3)c(N)c(C(C)(C)C)c2)cc(C2CC2)c1N
InChIInChI=1S/C32H36F12N2/c1-25(2,3)21-13-17(11-19(23(21)45)15-7-8-15)27(33,34)29(37,38)31(41,42)32(43,44)30(39,40)28(35,36)18-12-20(16-9-10-16)24(46)22(14-18)26(4,5)6/h11-16H,7-10,45-46H2,1-6H3
InChIKeyKPPXBLHCKHKOPU-UHFFFAOYSA-N
XLogP10.63
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.63
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(C3CC3)c(N)c(C(C)(C)C)c2)cc(C2CC2)c1N.
What is the InChIKey of 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?
The InChIKey is KPPXBLHCKHKOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F12N2/c1-25(2,3)21-13-17(11-19(23(21)45)15-7-8-15)27(33,34)29(37,38)31(41,42)32(43,44)30(39,40)28(35,36)18-12-20(16-9-10-16)24(46)22(14-18)26(4,5)6/h11-16H,7-10,45-46H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 676.63 g/mol, XLogP of 10.63, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172550470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).