N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine

C11H21ClF3NO — CID 63388119

IUPACN-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine
SMILESCCC(CC)N(CCCl)CCOCC(F)(F)F
InChIInChI=1S/C11H21ClF3NO/c1-3-10(4-2)16(6-5-12)7-8-17-9-11(13,14)15/h10H,3-9H2,1-2H3
InChIKeyLVYBLMRRCQXHEO-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.29
Rot. Bonds9

About N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine

N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine (PubChem CID 63388119) has the molecular formula C11H21ClF3NO and a molecular weight of 275.74 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine
PubChem CID63388119
Molecular FormulaC11H21ClF3NO
Molecular Weight275.74 g/mol
Exact Mass275.13
IUPAC NameN-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine
SMILESCCC(CC)N(CCCl)CCOCC(F)(F)F
InChIInChI=1S/C11H21ClF3NO/c1-3-10(4-2)16(6-5-12)7-8-17-9-11(13,14)15/h10H,3-9H2,1-2H3
InChIKeyLVYBLMRRCQXHEO-UHFFFAOYSA-N
XLogP3.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.29
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-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine?
The IUPAC name of N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine (CID 63388119) is N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine is CCC(CC)N(CCCl)CCOCC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine?
The InChIKey is LVYBLMRRCQXHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClF3NO/c1-3-10(4-2)16(6-5-12)7-8-17-9-11(13,14)15/h10H,3-9H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine?
N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine has a molecular weight of 275.74 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine is sourced from PubChem (CID 63388119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).