1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine

C9H17ClF3NO — CID 79259264

IUPAC1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
SMILESCC(C)C(CCl)NCCOCC(F)(F)F
InChIInChI=1S/C9H17ClF3NO/c1-7(2)8(5-10)14-3-4-15-6-9(11,12)13/h7-8,14H,3-6H2,1-2H3
InChIKeyMVTATYACRSBYNH-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.42
Rot. Bonds7

About 1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine

1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine (PubChem CID 79259264) has the molecular formula C9H17ClF3NO and a molecular weight of 247.69 g/mol. Its IUPAC name is 1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine.

Molecular Properties

Compound Name1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
PubChem CID79259264
Molecular FormulaC9H17ClF3NO
Molecular Weight247.69 g/mol
Exact Mass247.10
IUPAC Name1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
SMILESCC(C)C(CCl)NCCOCC(F)(F)F
InChIInChI=1S/C9H17ClF3NO/c1-7(2)8(5-10)14-3-4-15-6-9(11,12)13/h7-8,14H,3-6H2,1-2H3
InChIKeyMVTATYACRSBYNH-UHFFFAOYSA-N
XLogP2.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
The IUPAC name of 1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine (CID 79259264) is 1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine.
What is the SMILES notation for 1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
The canonical SMILES for 1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine is CC(C)C(CCl)NCCOCC(F)(F)F.
What is the InChIKey of 1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
The InChIKey is MVTATYACRSBYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3NO/c1-7(2)8(5-10)14-3-4-15-6-9(11,12)13/h7-8,14H,3-6H2,1-2H3.
What are the key properties of 1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine has a molecular weight of 247.69 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine is sourced from PubChem (CID 79259264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).