N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C17H17Cl3F3N5 — CID 118250345

IUPACN-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)(F)c1cccc(-c2nc(NCCN3CCCC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C17H17Cl3F3N5/c18-16(19,20)14-25-13(11-4-3-5-12(10-11)17(21,22)23)26-15(27-14)24-6-9-28-7-1-2-8-28/h3-5,10H,1-2,6-9H2,(H,24,25,26,27)
InChIKeySBHQWTYCQIAQLW-UHFFFAOYSA-N
MW454.71 g/mol
LogP4.89
Rot. Bonds5

About N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 118250345) has the molecular formula C17H17Cl3F3N5 and a molecular weight of 454.71 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID118250345
Molecular FormulaC17H17Cl3F3N5
Molecular Weight454.71 g/mol
Exact Mass453.05
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)(F)c1cccc(-c2nc(NCCN3CCCC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C17H17Cl3F3N5/c18-16(19,20)14-25-13(11-4-3-5-12(10-11)17(21,22)23)26-15(27-14)24-6-9-28-7-1-2-8-28/h3-5,10H,1-2,6-9H2,(H,24,25,26,27)
InChIKeySBHQWTYCQIAQLW-UHFFFAOYSA-N
XLogP4.89
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.71
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472537
4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 134261352
4-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250229
N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250364
4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472415
N-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 135235593
4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250358
N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 54807271
N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
CID 118250230
4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 121312201
2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
CID 118250329
N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 118250312

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 118250345) is N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is FC(F)(F)c1cccc(-c2nc(NCCN3CCCC3)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is SBHQWTYCQIAQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3F3N5/c18-16(19,20)14-25-13(11-4-3-5-12(10-11)17(21,22)23)26-15(27-14)24-6-9-28-7-1-2-8-28/h3-5,10H,1-2,6-9H2,(H,24,25,26,27).
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 454.71 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118250345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).