N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine

C13H18F3N — CID 81021760

IUPACN-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
SMILESCCNCCC(C)(C)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H18F3N/c1-4-17-8-7-13(2,3)9-5-6-10(14)12(16)11(9)15/h5-6,17H,4,7-8H2,1-3H3
InChIKeyHMJMLQZPFNVXBB-UHFFFAOYSA-N
MW245.29 g/mol
LogP3.38
Rot. Bonds5

About N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine

N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine (PubChem CID 81021760) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
PubChem CID81021760
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC NameN-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
SMILESCCNCCC(C)(C)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H18F3N/c1-4-17-8-7-13(2,3)9-5-6-10(14)12(16)11(9)15/h5-6,17H,4,7-8H2,1-3H3
InChIKeyHMJMLQZPFNVXBB-UHFFFAOYSA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine?
The IUPAC name of N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine (CID 81021760) is N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine.
What is the SMILES notation for N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine?
The canonical SMILES for N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine is CCNCCC(C)(C)c1ccc(F)c(F)c1F.
What is the InChIKey of N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine?
The InChIKey is HMJMLQZPFNVXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N/c1-4-17-8-7-13(2,3)9-5-6-10(14)12(16)11(9)15/h5-6,17H,4,7-8H2,1-3H3.
What are the key properties of N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine?
N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine has a molecular weight of 245.29 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine is sourced from PubChem (CID 81021760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).