N-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine

C12H22F3NO — CID 62530141

IUPACN-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine
SMILESCC(C)C(CCOCC(F)(F)F)CNC1CC1
InChIInChI=1S/C12H22F3NO/c1-9(2)10(7-16-11-3-4-11)5-6-17-8-12(13,14)15/h9-11,16H,3-8H2,1-2H3
InChIKeyMVGMNYLHMBFMNC-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.98
Rot. Bonds8

About N-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine

N-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine (PubChem CID 62530141) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is N-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine
PubChem CID62530141
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC NameN-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine
SMILESCC(C)C(CCOCC(F)(F)F)CNC1CC1
InChIInChI=1S/C12H22F3NO/c1-9(2)10(7-16-11-3-4-11)5-6-17-8-12(13,14)15/h9-11,16H,3-8H2,1-2H3
InChIKeyMVGMNYLHMBFMNC-UHFFFAOYSA-N
XLogP2.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine?
The IUPAC name of N-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine (CID 62530141) is N-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine.
What is the SMILES notation for N-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine?
The canonical SMILES for N-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine is CC(C)C(CCOCC(F)(F)F)CNC1CC1.
What is the InChIKey of N-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine?
The InChIKey is MVGMNYLHMBFMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-9(2)10(7-16-11-3-4-11)5-6-17-8-12(13,14)15/h9-11,16H,3-8H2,1-2H3.
What are the key properties of N-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine?
N-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine has a molecular weight of 253.31 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butyl]cyclopropanamine is sourced from PubChem (CID 62530141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).