2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine

C14H27BrF3N — CID 65005230

IUPAC2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine
SMILESCCCC(CBr)(CCC)CN(CC(F)(F)F)C(C)C
InChIInChI=1S/C14H27BrF3N/c1-5-7-13(9-15,8-6-2)10-19(12(3)4)11-14(16,17)18/h12H,5-11H2,1-4H3
InChIKeyYDYMTSGIYNTLQH-UHFFFAOYSA-N
MW346.28 g/mol
LogP5.24
Rot. Bonds9

About 2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine

2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine (PubChem CID 65005230) has the molecular formula C14H27BrF3N and a molecular weight of 346.28 g/mol. Its IUPAC name is 2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine.

Molecular Properties

Compound Name2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine
PubChem CID65005230
Molecular FormulaC14H27BrF3N
Molecular Weight346.28 g/mol
Exact Mass345.13
IUPAC Name2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine
SMILESCCCC(CBr)(CCC)CN(CC(F)(F)F)C(C)C
InChIInChI=1S/C14H27BrF3N/c1-5-7-13(9-15,8-6-2)10-19(12(3)4)11-14(16,17)18/h12H,5-11H2,1-4H3
InChIKeyYDYMTSGIYNTLQH-UHFFFAOYSA-N
XLogP5.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.28
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine?
The IUPAC name of 2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine (CID 65005230) is 2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine.
What is the SMILES notation for 2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine?
The canonical SMILES for 2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine is CCCC(CBr)(CCC)CN(CC(F)(F)F)C(C)C.
What is the InChIKey of 2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine?
The InChIKey is YDYMTSGIYNTLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrF3N/c1-5-7-13(9-15,8-6-2)10-19(12(3)4)11-14(16,17)18/h12H,5-11H2,1-4H3.
What are the key properties of 2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine?
2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine has a molecular weight of 346.28 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-propan-2-yl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine is sourced from PubChem (CID 65005230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).