4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline

C28H32F4N2 — CID 172550292

IUPAC4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline
SMILESNc1c(C2CCC2)cc(C(F)(F)C(F)(F)c2cc(C3CCC3)c(N)c(C3CC3)c2)cc1C1CC1
InChIInChI=1S/C28H32F4N2/c29-27(30,19-11-21(15-3-1-4-15)25(33)23(13-19)17-7-8-17)28(31,32)20-12-22(16-5-2-6-16)26(34)24(14-20)18-9-10-18/h11-18H,1-10,33-34H2
InChIKeyYJOACEYQOGEJKC-UHFFFAOYSA-N
MW472.57 g/mol
LogP8.02
Rot. Bonds7

About 4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline

4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline (PubChem CID 172550292) has the molecular formula C28H32F4N2 and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline.

Molecular Properties

Compound Name4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline
PubChem CID172550292
Molecular FormulaC28H32F4N2
Molecular Weight472.57 g/mol
Exact Mass472.25
IUPAC Name4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline
SMILESNc1c(C2CCC2)cc(C(F)(F)C(F)(F)c2cc(C3CCC3)c(N)c(C3CC3)c2)cc1C1CC1
InChIInChI=1S/C28H32F4N2/c29-27(30,19-11-21(15-3-1-4-15)25(33)23(13-19)17-7-8-17)28(31,32)20-12-22(16-5-2-6-16)26(34)24(14-20)18-9-10-18/h11-18H,1-10,33-34H2
InChIKeyYJOACEYQOGEJKC-UHFFFAOYSA-N
XLogP8.02
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 58.02
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-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline?
The IUPAC name of 4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline (CID 172550292) is 4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline.
What is the SMILES notation for 4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline?
The canonical SMILES for 4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline is Nc1c(C2CCC2)cc(C(F)(F)C(F)(F)c2cc(C3CCC3)c(N)c(C3CC3)c2)cc1C1CC1.
What is the InChIKey of 4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline?
The InChIKey is YJOACEYQOGEJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N2/c29-27(30,19-11-21(15-3-1-4-15)25(33)23(13-19)17-7-8-17)28(31,32)20-12-22(16-5-2-6-16)26(34)24(14-20)18-9-10-18/h11-18H,1-10,33-34H2.
What are the key properties of 4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline?
4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline has a molecular weight of 472.57 g/mol, XLogP of 8.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-3-cyclobutyl-5-cyclopropylphenyl)-1,1,2,2-tetrafluoroethyl]-2-cyclobutyl-6-cyclopropylaniline is sourced from PubChem (CID 172550292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).