4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine

C6H11ClF3N — CID 83186900

IUPAC4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine
SMILESCC(CCCl)NCC(F)(F)F
InChIInChI=1S/C6H11ClF3N/c1-5(2-3-7)11-4-6(8,9)10/h5,11H,2-4H2,1H3
InChIKeyLOUJLNYVLVCHDK-UHFFFAOYSA-N
MW189.61 g/mol
LogP2.16
Rot. Bonds4

About 4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine

4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine (PubChem CID 83186900) has the molecular formula C6H11ClF3N and a molecular weight of 189.61 g/mol. Its IUPAC name is 4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine.

Molecular Properties

Compound Name4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine
PubChem CID83186900
Molecular FormulaC6H11ClF3N
Molecular Weight189.61 g/mol
Exact Mass189.05
IUPAC Name4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine
SMILESCC(CCCl)NCC(F)(F)F
InChIInChI=1S/C6H11ClF3N/c1-5(2-3-7)11-4-6(8,9)10/h5,11H,2-4H2,1H3
InChIKeyLOUJLNYVLVCHDK-UHFFFAOYSA-N
XLogP2.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.61
LogP ≤ 52.16
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 4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine?
The IUPAC name of 4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine (CID 83186900) is 4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine.
What is the SMILES notation for 4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine?
The canonical SMILES for 4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine is CC(CCCl)NCC(F)(F)F.
What is the InChIKey of 4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine?
The InChIKey is LOUJLNYVLVCHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClF3N/c1-5(2-3-7)11-4-6(8,9)10/h5,11H,2-4H2,1H3.
What are the key properties of 4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine?
4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine has a molecular weight of 189.61 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2,2-trifluoroethyl)butan-2-amine is sourced from PubChem (CID 83186900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).