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

C17H17Cl3F3N5 — CID 135235593

IUPACN-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)(F)c1cccc(-c2nc(NCCC3CCNC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C17H17Cl3F3N5/c18-16(19,20)14-26-13(11-2-1-3-12(8-11)17(21,22)23)27-15(28-14)25-7-5-10-4-6-24-9-10/h1-3,8,10,24H,4-7,9H2,(H,25,26,27,28)
InChIKeyCGNQTSFCOXDJHV-UHFFFAOYSA-N
MW454.71 g/mol
LogP4.80
Rot. Bonds5

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

N-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 135235593) has the molecular formula C17H17Cl3F3N5 and a molecular weight of 454.71 g/mol. Its IUPAC name is N-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID135235593
Molecular FormulaC17H17Cl3F3N5
Molecular Weight454.71 g/mol
Exact Mass453.05
IUPAC NameN-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)(F)c1cccc(-c2nc(NCCC3CCNC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C17H17Cl3F3N5/c18-16(19,20)14-26-13(11-2-1-3-12(8-11)17(21,22)23)27-15(28-14)25-7-5-10-4-6-24-9-10/h1-3,8,10,24H,4-7,9H2,(H,25,26,27,28)
InChIKeyCGNQTSFCOXDJHV-UHFFFAOYSA-N
XLogP4.80
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.71
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250345
N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119537157
3-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine
CID 116996854
N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
CID 118250230
4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 134261352
N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 119535708
2-chloro-N-(2-piperidin-4-ylethyl)-4-(trifluoromethyl)aniline
CID 115054215
2-chloro-4-(2-fluoropropan-2-yl)-N-(2-pyrrolidin-3-ylethyl)aniline
CID 115054202
N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 118250312
N-(pyrrolidin-3-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 78990195
N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119979230
5-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2778960

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of N-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 135235593) is N-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for N-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is FC(F)(F)c1cccc(-c2nc(NCCC3CCNC3)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of N-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is CGNQTSFCOXDJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3F3N5/c18-16(19,20)14-26-13(11-2-1-3-12(8-11)17(21,22)23)27-15(28-14)25-7-5-10-4-6-24-9-10/h1-3,8,10,24H,4-7,9H2,(H,25,26,27,28).
What are the key properties of N-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
N-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 454.71 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-3-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 135235593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).