4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline

C32H44F8N2 — CID 172550400

IUPAC4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline
SMILESCCC(C)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(C(C)CC)c(N)c(C(C)CC)c2)cc(C(C)CC)c1N
InChIInChI=1S/C32H44F8N2/c1-9-17(5)23-13-21(14-24(27(23)41)18(6)10-2)29(33,34)31(37,38)32(39,40)30(35,36)22-15-25(19(7)11-3)28(42)26(16-22)20(8)12-4/h13-20H,9-12,41-42H2,1-8H3
InChIKeyACQABUCXMGCCRJ-UHFFFAOYSA-N
MW608.70 g/mol
LogP11.06
Rot. Bonds13

About 4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline

4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline (PubChem CID 172550400) has the molecular formula C32H44F8N2 and a molecular weight of 608.70 g/mol. Its IUPAC name is 4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline.

Molecular Properties

Compound Name4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline
PubChem CID172550400
Molecular FormulaC32H44F8N2
Molecular Weight608.70 g/mol
Exact Mass608.34
IUPAC Name4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline
SMILESCCC(C)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(C(C)CC)c(N)c(C(C)CC)c2)cc(C(C)CC)c1N
InChIInChI=1S/C32H44F8N2/c1-9-17(5)23-13-21(14-24(27(23)41)18(6)10-2)29(33,34)31(37,38)32(39,40)30(35,36)22-15-25(19(7)11-3)28(42)26(16-22)20(8)12-4/h13-20H,9-12,41-42H2,1-8H3
InChIKeyACQABUCXMGCCRJ-UHFFFAOYSA-N
XLogP11.06
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 511.06
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-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline?
The IUPAC name of 4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline (CID 172550400) is 4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline.
What is the SMILES notation for 4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline?
The canonical SMILES for 4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline is CCC(C)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(C(C)CC)c(N)c(C(C)CC)c2)cc(C(C)CC)c1N.
What is the InChIKey of 4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline?
The InChIKey is ACQABUCXMGCCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F8N2/c1-9-17(5)23-13-21(14-24(27(23)41)18(6)10-2)29(33,34)31(37,38)32(39,40)30(35,36)22-15-25(19(7)11-3)28(42)26(16-22)20(8)12-4/h13-20H,9-12,41-42H2,1-8H3.
What are the key properties of 4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline?
4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline has a molecular weight of 608.70 g/mol, XLogP of 11.06, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline is sourced from PubChem (CID 172550400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).