N-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine

C11H14BrF3N2 — CID 80671024

IUPACN-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)N(CCBr)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C11H14BrF3N2/c1-8(2)17(6-4-12)10-7-9(3-5-16-10)11(13,14)15/h3,5,7-8H,4,6H2,1-2H3
InChIKeyWDTREYNGENXAJJ-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.71
Rot. Bonds4

About N-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine

N-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 80671024) has the molecular formula C11H14BrF3N2 and a molecular weight of 311.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine
PubChem CID80671024
Molecular FormulaC11H14BrF3N2
Molecular Weight311.15 g/mol
Exact Mass310.03
IUPAC NameN-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)N(CCBr)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C11H14BrF3N2/c1-8(2)17(6-4-12)10-7-9(3-5-16-10)11(13,14)15/h3,5,7-8H,4,6H2,1-2H3
InChIKeyWDTREYNGENXAJJ-UHFFFAOYSA-N
XLogP3.71
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine (CID 80671024) is N-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine is CC(C)N(CCBr)c1cc(C(F)(F)F)ccn1.
What is the InChIKey of N-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is WDTREYNGENXAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2/c1-8(2)17(6-4-12)10-7-9(3-5-16-10)11(13,14)15/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine?
N-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 311.15 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 80671024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).