1-chloro-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine

C11H21ClF3NO — CID 106167540

IUPAC1-chloro-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine
SMILESCCC(C)(CCCl)NCCCOCC(F)(F)F
InChIInChI=1S/C11H21ClF3NO/c1-3-10(2,5-6-12)16-7-4-8-17-9-11(13,14)15/h16H,3-9H2,1-2H3
InChIKeyILSZJTILSJGKFZ-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.34
Rot. Bonds9

About 1-chloro-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine

1-chloro-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine (PubChem CID 106167540) has the molecular formula C11H21ClF3NO and a molecular weight of 275.74 g/mol. Its IUPAC name is 1-chloro-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine.

Molecular Properties

Compound Name1-chloro-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine
PubChem CID106167540
Molecular FormulaC11H21ClF3NO
Molecular Weight275.74 g/mol
Exact Mass275.13
IUPAC Name1-chloro-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine
SMILESCCC(C)(CCCl)NCCCOCC(F)(F)F
InChIInChI=1S/C11H21ClF3NO/c1-3-10(2,5-6-12)16-7-4-8-17-9-11(13,14)15/h16H,3-9H2,1-2H3
InChIKeyILSZJTILSJGKFZ-UHFFFAOYSA-N
XLogP3.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.34
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-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine?
The IUPAC name of 1-chloro-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine (CID 106167540) is 1-chloro-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine.
What is the SMILES notation for 1-chloro-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine?
The canonical SMILES for 1-chloro-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine is CCC(C)(CCCl)NCCCOCC(F)(F)F.
What is the InChIKey of 1-chloro-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine?
The InChIKey is ILSZJTILSJGKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClF3NO/c1-3-10(2,5-6-12)16-7-4-8-17-9-11(13,14)15/h16H,3-9H2,1-2H3.
What are the key properties of 1-chloro-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine?
1-chloro-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine has a molecular weight of 275.74 g/mol, XLogP of 3.34, 9 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-[3-(2,2,2-trifluoroethoxy)propyl]pentan-3-amine is sourced from PubChem (CID 106167540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).