N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine

C9H17BrF3N — CID 80691309

IUPACN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine
SMILESCCC(CC)N(CCBr)CC(F)(F)F
InChIInChI=1S/C9H17BrF3N/c1-3-8(4-2)14(6-5-10)7-9(11,12)13/h8H,3-7H2,1-2H3
InChIKeyDECKSAMXQMZPMY-UHFFFAOYSA-N
MW276.14 g/mol
LogP3.43
Rot. Bonds6

About N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine

N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine (PubChem CID 80691309) has the molecular formula C9H17BrF3N and a molecular weight of 276.14 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine
PubChem CID80691309
Molecular FormulaC9H17BrF3N
Molecular Weight276.14 g/mol
Exact Mass275.05
IUPAC NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine
SMILESCCC(CC)N(CCBr)CC(F)(F)F
InChIInChI=1S/C9H17BrF3N/c1-3-8(4-2)14(6-5-10)7-9(11,12)13/h8H,3-7H2,1-2H3
InChIKeyDECKSAMXQMZPMY-UHFFFAOYSA-N
XLogP3.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2,2,2-trifluoroethyl)pentan-3-amine?
The IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine (CID 80691309) is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine is CCC(CC)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine?
The InChIKey is DECKSAMXQMZPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrF3N/c1-3-8(4-2)14(6-5-10)7-9(11,12)13/h8H,3-7H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine?
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine has a molecular weight of 276.14 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine is sourced from PubChem (CID 80691309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).