3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine

C13H18F3NO — CID 103027169

IUPAC3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine
SMILESCNC(CC(C)(C)OC)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H18F3NO/c1-13(2,18-4)7-10(17-3)8-5-6-9(14)12(16)11(8)15/h5-6,10,17H,7H2,1-4H3
InChIKeyYDGJTABAVAYEFB-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.18
Rot. Bonds5

About 3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine

3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine (PubChem CID 103027169) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine.

Molecular Properties

Compound Name3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine
PubChem CID103027169
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine
SMILESCNC(CC(C)(C)OC)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H18F3NO/c1-13(2,18-4)7-10(17-3)8-5-6-9(14)12(16)11(8)15/h5-6,10,17H,7H2,1-4H3
InChIKeyYDGJTABAVAYEFB-UHFFFAOYSA-N
XLogP3.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
The IUPAC name of 3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine (CID 103027169) is 3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine.
What is the SMILES notation for 3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
The canonical SMILES for 3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine is CNC(CC(C)(C)OC)c1ccc(F)c(F)c1F.
What is the InChIKey of 3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
The InChIKey is YDGJTABAVAYEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-13(2,18-4)7-10(17-3)8-5-6-9(14)12(16)11(8)15/h5-6,10,17H,7H2,1-4H3.
What are the key properties of 3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine has a molecular weight of 261.29 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,3-dimethyl-1-(2,3,4-trifluorophenyl)butan-1-amine is sourced from PubChem (CID 103027169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).