4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine

C7H13ClF3N — CID 66089687

IUPAC4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESCC(CCCl)CNCC(F)(F)F
InChIInChI=1S/C7H13ClF3N/c1-6(2-3-8)4-12-5-7(9,10)11/h6,12H,2-5H2,1H3
InChIKeyBEYCZHDJXFGZCT-UHFFFAOYSA-N
MW203.63 g/mol
LogP2.40
Rot. Bonds5

About 4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine

4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine (PubChem CID 66089687) has the molecular formula C7H13ClF3N and a molecular weight of 203.63 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine.

Molecular Properties

Compound Name4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine
PubChem CID66089687
Molecular FormulaC7H13ClF3N
Molecular Weight203.63 g/mol
Exact Mass203.07
IUPAC Name4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESCC(CCCl)CNCC(F)(F)F
InChIInChI=1S/C7H13ClF3N/c1-6(2-3-8)4-12-5-7(9,10)11/h6,12H,2-5H2,1H3
InChIKeyBEYCZHDJXFGZCT-UHFFFAOYSA-N
XLogP2.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 52.40
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-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
The IUPAC name of 4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine (CID 66089687) is 4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine.
What is the SMILES notation for 4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
The canonical SMILES for 4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine is CC(CCCl)CNCC(F)(F)F.
What is the InChIKey of 4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
The InChIKey is BEYCZHDJXFGZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClF3N/c1-6(2-3-8)4-12-5-7(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of 4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine has a molecular weight of 203.63 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine is sourced from PubChem (CID 66089687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).