2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine

C9H17ClF3NO — CID 107155946

IUPAC2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine
SMILESCC(C)CC(Cl)CNCCOC(F)(F)F
InChIInChI=1S/C9H17ClF3NO/c1-7(2)5-8(10)6-14-3-4-15-9(11,12)13/h7-8,14H,3-6H2,1-2H3
InChIKeyILJJECDTZUZSAL-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.77
Rot. Bonds7

About 2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine

2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine (PubChem CID 107155946) has the molecular formula C9H17ClF3NO and a molecular weight of 247.69 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine
PubChem CID107155946
Molecular FormulaC9H17ClF3NO
Molecular Weight247.69 g/mol
Exact Mass247.10
IUPAC Name2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine
SMILESCC(C)CC(Cl)CNCCOC(F)(F)F
InChIInChI=1S/C9H17ClF3NO/c1-7(2)5-8(10)6-14-3-4-15-9(11,12)13/h7-8,14H,3-6H2,1-2H3
InChIKeyILJJECDTZUZSAL-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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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Related Compounds

4-chloro-N-(1-ethoxypropan-2-yl)-5-fluoro-3-methylpentan-1-amine
CID 146439046
1-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
CID 65024556
N-[(2-chlorocyclohexyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 65024895
1-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentan-1-amine
CID 65025420
1-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-2-amine
CID 65025487
1-chloro-4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-2-amine
CID 65025888
3-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine
CID 65029858
2-chloro-2-cyclopropyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 65030443
1-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-2-amine
CID 65804837
N-[(2-chlorocyclohexyl)methyl]-2-(trifluoromethoxy)ethanamine
CID 65804839
1-(chloromethyl)-N-[2-(trifluoromethoxy)ethyl]cyclohexan-1-amine
CID 65805277
1-chloro-2-methyl-N-[2-(trifluoromethoxy)ethyl]butan-2-amine
CID 65805278

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine?
The IUPAC name of 2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine (CID 107155946) is 2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine.
What is the SMILES notation for 2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine?
The canonical SMILES for 2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine is CC(C)CC(Cl)CNCCOC(F)(F)F.
What is the InChIKey of 2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine?
The InChIKey is ILJJECDTZUZSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3NO/c1-7(2)5-8(10)6-14-3-4-15-9(11,12)13/h7-8,14H,3-6H2,1-2H3.
What are the key properties of 2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine?
2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine has a molecular weight of 247.69 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]pentan-1-amine is sourced from PubChem (CID 107155946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).