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

C8H15ClF3N — CID 65029745

IUPAC3-(chloromethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine
SMILESCCC(CC)(CCl)NCC(F)(F)F
InChIInChI=1S/C8H15ClF3N/c1-3-7(4-2,5-9)13-6-8(10,11)12/h13H,3-6H2,1-2H3
InChIKeyRTHDAOIPWAIBBF-UHFFFAOYSA-N
MW217.66 g/mol
LogP2.94
Rot. Bonds5

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

3-(chloromethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine (PubChem CID 65029745) has the molecular formula C8H15ClF3N and a molecular weight of 217.66 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine.

Molecular Properties

Compound Name3-(chloromethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine
PubChem CID65029745
Molecular FormulaC8H15ClF3N
Molecular Weight217.66 g/mol
Exact Mass217.08
IUPAC Name3-(chloromethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine
SMILESCCC(CC)(CCl)NCC(F)(F)F
InChIInChI=1S/C8H15ClF3N/c1-3-7(4-2,5-9)13-6-8(10,11)12/h13H,3-6H2,1-2H3
InChIKeyRTHDAOIPWAIBBF-UHFFFAOYSA-N
XLogP2.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 52.94
H-Bond Donors ≤ 51
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 3-(chloromethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine?
The IUPAC name of 3-(chloromethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine (CID 65029745) is 3-(chloromethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine.
What is the SMILES notation for 3-(chloromethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine?
The canonical SMILES for 3-(chloromethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine is CCC(CC)(CCl)NCC(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine?
The InChIKey is RTHDAOIPWAIBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClF3N/c1-3-7(4-2,5-9)13-6-8(10,11)12/h13H,3-6H2,1-2H3.
What are the key properties of 3-(chloromethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine?
3-(chloromethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine has a molecular weight of 217.66 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine is sourced from PubChem (CID 65029745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).