N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine

C13H15ClF3N3 — CID 141418966

IUPACN-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine
SMILESCC1=CN(NCc2ccc(C(F)(F)F)c(Cl)n2)CC1C
InChIInChI=1S/C13H15ClF3N3/c1-8-6-20(7-9(8)2)18-5-10-3-4-11(12(14)19-10)13(15,16)17/h3-4,6,9,18H,5,7H2,1-2H3
InChIKeyXBAHNCHBZRLKQX-UHFFFAOYSA-N
MW305.73 g/mol
LogP3.61
Rot. Bonds3

About N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine

N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine (PubChem CID 141418966) has the molecular formula C13H15ClF3N3 and a molecular weight of 305.73 g/mol. Its IUPAC name is N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine.

Molecular Properties

Compound NameN-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine
PubChem CID141418966
Molecular FormulaC13H15ClF3N3
Molecular Weight305.73 g/mol
Exact Mass305.09
IUPAC NameN-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine
SMILESCC1=CN(NCc2ccc(C(F)(F)F)c(Cl)n2)CC1C
InChIInChI=1S/C13H15ClF3N3/c1-8-6-20(7-9(8)2)18-5-10-3-4-11(12(14)19-10)13(15,16)17/h3-4,6,9,18H,5,7H2,1-2H3
InChIKeyXBAHNCHBZRLKQX-UHFFFAOYSA-N
XLogP3.61
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine?
The IUPAC name of N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine (CID 141418966) is N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine.
What is the SMILES notation for N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine?
The canonical SMILES for N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine is CC1=CN(NCc2ccc(C(F)(F)F)c(Cl)n2)CC1C.
What is the InChIKey of N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine?
The InChIKey is XBAHNCHBZRLKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3/c1-8-6-20(7-9(8)2)18-5-10-3-4-11(12(14)19-10)13(15,16)17/h3-4,6,9,18H,5,7H2,1-2H3.
What are the key properties of N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine?
N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine has a molecular weight of 305.73 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dimethyl-2,3-dihydropyrrol-1-amine is sourced from PubChem (CID 141418966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).