4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline

C32H32F20N2 — CID 172550333

IUPAC4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline
SMILESCCC(C)c1cc(C(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)C(F)(F)c2cc(C)c(N)c(C(C)CC)c2)cc(C)c1N
InChIInChI=1S/C32H32F20N2/c1-7-13(3)19-11-17(9-15(5)21(19)53)23(33,34)25(37,38)27(41,42)29(45,46)31(49,50)32(51,52)30(47,48)28(43,44)26(39,40)24(35,36)18-10-16(6)22(54)20(12-18)14(4)8-2/h9-14H,7-8,53-54H2,1-6H3
InChIKeyAVOABJFWNMZDSA-UHFFFAOYSA-N
MW824.58 g/mol
LogP12.46
Rot. Bonds15

About 4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline

4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline (PubChem CID 172550333) has the molecular formula C32H32F20N2 and a molecular weight of 824.58 g/mol. Its IUPAC name is 4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline.

Molecular Properties

Compound Name4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline
PubChem CID172550333
Molecular FormulaC32H32F20N2
Molecular Weight824.58 g/mol
Exact Mass824.22
IUPAC Name4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline
SMILESCCC(C)c1cc(C(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)C(F)(F)c2cc(C)c(N)c(C(C)CC)c2)cc(C)c1N
InChIInChI=1S/C32H32F20N2/c1-7-13(3)19-11-17(9-15(5)21(19)53)23(33,34)25(37,38)27(41,42)29(45,46)31(49,50)32(51,52)30(47,48)28(43,44)26(39,40)24(35,36)18-10-16(6)22(54)20(12-18)14(4)8-2/h9-14H,7-8,53-54H2,1-6H3
InChIKeyAVOABJFWNMZDSA-UHFFFAOYSA-N
XLogP12.46
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.58
LogP ≤ 512.46
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'}

Analyze 4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline?
The IUPAC name of 4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline (CID 172550333) is 4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline.
What is the SMILES notation for 4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline?
The canonical SMILES for 4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline is CCC(C)c1cc(C(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)C(F)(F)c2cc(C)c(N)c(C(C)CC)c2)cc(C)c1N.
What is the InChIKey of 4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline?
The InChIKey is AVOABJFWNMZDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F20N2/c1-7-13(3)19-11-17(9-15(5)21(19)53)23(33,34)25(37,38)27(41,42)29(45,46)31(49,50)32(51,52)30(47,48)28(43,44)26(39,40)24(35,36)18-10-16(6)22(54)20(12-18)14(4)8-2/h9-14H,7-8,53-54H2,1-6H3.
What are the key properties of 4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline?
4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline has a molecular weight of 824.58 g/mol, XLogP of 12.46, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline is sourced from PubChem (CID 172550333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).