5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine

C9H17ClF3NO — CID 107205058

IUPAC5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine
SMILESCN(CCCCCCl)CCOC(F)(F)F
InChIInChI=1S/C9H17ClF3NO/c1-14(6-4-2-3-5-10)7-8-15-9(11,12)13/h2-8H2,1H3
InChIKeyXXCIQUKSYCJVDN-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.86
Rot. Bonds8

About 5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine

5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine (PubChem CID 107205058) has the molecular formula C9H17ClF3NO and a molecular weight of 247.69 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine.

Molecular Properties

Compound Name5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine
PubChem CID107205058
Molecular FormulaC9H17ClF3NO
Molecular Weight247.69 g/mol
Exact Mass247.10
IUPAC Name5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine
SMILESCN(CCCCCCl)CCOC(F)(F)F
InChIInChI=1S/C9H17ClF3NO/c1-14(6-4-2-3-5-10)7-8-15-9(11,12)13/h2-8H2,1H3
InChIKeyXXCIQUKSYCJVDN-UHFFFAOYSA-N
XLogP2.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.86
H-Bond Donors ≤ 50
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 5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine?
The IUPAC name of 5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine (CID 107205058) is 5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine.
What is the SMILES notation for 5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine?
The canonical SMILES for 5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine is CN(CCCCCCl)CCOC(F)(F)F.
What is the InChIKey of 5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine?
The InChIKey is XXCIQUKSYCJVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3NO/c1-14(6-4-2-3-5-10)7-8-15-9(11,12)13/h2-8H2,1H3.
What are the key properties of 5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine?
5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine has a molecular weight of 247.69 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine is sourced from PubChem (CID 107205058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).