N-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine

C11H21ClF3NO — CID 63389083

IUPACN-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine
SMILESCCCCN(CCCl)CCCOCC(F)(F)F
InChIInChI=1S/C11H21ClF3NO/c1-2-3-6-16(8-5-12)7-4-9-17-10-11(13,14)15/h2-10H2,1H3
InChIKeyQSYURRHFJRDEFG-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.30
Rot. Bonds10

About N-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine

N-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine (PubChem CID 63389083) has the molecular formula C11H21ClF3NO and a molecular weight of 275.74 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine
PubChem CID63389083
Molecular FormulaC11H21ClF3NO
Molecular Weight275.74 g/mol
Exact Mass275.13
IUPAC NameN-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine
SMILESCCCCN(CCCl)CCCOCC(F)(F)F
InChIInChI=1S/C11H21ClF3NO/c1-2-3-6-16(8-5-12)7-4-9-17-10-11(13,14)15/h2-10H2,1H3
InChIKeyQSYURRHFJRDEFG-UHFFFAOYSA-N
XLogP3.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.30
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 N-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine (CID 63389083) is N-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine is CCCCN(CCCl)CCCOCC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine?
The InChIKey is QSYURRHFJRDEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClF3NO/c1-2-3-6-16(8-5-12)7-4-9-17-10-11(13,14)15/h2-10H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine?
N-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine has a molecular weight of 275.74 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine is sourced from PubChem (CID 63389083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).