N-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline

C21H22F6N2 — CID 73051209

IUPACN-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline
SMILESCC1(C)C(CNc2ccc(C(F)(F)F)cc2)C1c1ccc(C(N)C(F)(F)F)cc1
InChIInChI=1S/C21H22F6N2/c1-19(2)16(11-29-15-9-7-14(8-10-15)20(22,23)24)17(19)12-3-5-13(6-4-12)18(28)21(25,26)27/h3-10,16-18,29H,11,28H2,1-2H3
InChIKeyCGBWHYMDMHBYGF-UHFFFAOYSA-N
MW416.41 g/mol
LogP6.12
Rot. Bonds5

About N-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline

N-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline (PubChem CID 73051209) has the molecular formula C21H22F6N2 and a molecular weight of 416.41 g/mol. Its IUPAC name is N-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline
PubChem CID73051209
Molecular FormulaC21H22F6N2
Molecular Weight416.41 g/mol
Exact Mass416.17
IUPAC NameN-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline
SMILESCC1(C)C(CNc2ccc(C(F)(F)F)cc2)C1c1ccc(C(N)C(F)(F)F)cc1
InChIInChI=1S/C21H22F6N2/c1-19(2)16(11-29-15-9-7-14(8-10-15)20(22,23)24)17(19)12-3-5-13(6-4-12)18(28)21(25,26)27/h3-10,16-18,29H,11,28H2,1-2H3
InChIKeyCGBWHYMDMHBYGF-UHFFFAOYSA-N
XLogP6.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline (CID 73051209) is N-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline is CC1(C)C(CNc2ccc(C(F)(F)F)cc2)C1c1ccc(C(N)C(F)(F)F)cc1.
What is the InChIKey of N-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline?
The InChIKey is CGBWHYMDMHBYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N2/c1-19(2)16(11-29-15-9-7-14(8-10-15)20(22,23)24)17(19)12-3-5-13(6-4-12)18(28)21(25,26)27/h3-10,16-18,29H,11,28H2,1-2H3.
What are the key properties of N-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline?
N-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline has a molecular weight of 416.41 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 73051209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).