N-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine

C12H14BrF3N2 — CID 102871511

IUPACN-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(N(CCBr)C2CCC2)nc1
InChIInChI=1S/C12H14BrF3N2/c13-6-7-18(10-2-1-3-10)11-5-4-9(8-17-11)12(14,15)16/h4-5,8,10H,1-3,6-7H2
InChIKeyBRVSGKJOULISTH-UHFFFAOYSA-N
MW323.16 g/mol
LogP3.85
Rot. Bonds4

About N-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine

N-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 102871511) has the molecular formula C12H14BrF3N2 and a molecular weight of 323.16 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID102871511
Molecular FormulaC12H14BrF3N2
Molecular Weight323.16 g/mol
Exact Mass322.03
IUPAC NameN-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(N(CCBr)C2CCC2)nc1
InChIInChI=1S/C12H14BrF3N2/c13-6-7-18(10-2-1-3-10)11-5-4-9(8-17-11)12(14,15)16/h4-5,8,10H,1-3,6-7H2
InChIKeyBRVSGKJOULISTH-UHFFFAOYSA-N
XLogP3.85
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 53.85
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-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine (CID 102871511) is N-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccc(N(CCBr)C2CCC2)nc1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BRVSGKJOULISTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2/c13-6-7-18(10-2-1-3-10)11-5-4-9(8-17-11)12(14,15)16/h4-5,8,10H,1-3,6-7H2.
What are the key properties of N-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine?
N-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 323.16 g/mol, XLogP of 3.85, 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-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 102871511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).