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

C14H20F3NO — CID 103027171

IUPACN-ethyl-3-methoxy-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-amine
SMILESCCNC(CC(C)(C)OC)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H20F3NO/c1-5-18-11(8-14(2,3)19-4)9-6-7-10(15)13(17)12(9)16/h6-7,11,18H,5,8H2,1-4H3
InChIKeyAWMNUGNWLXWLGX-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.57
Rot. Bonds6

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

N-ethyl-3-methoxy-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-amine (PubChem CID 103027171) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is N-ethyl-3-methoxy-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methoxy-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-amine
PubChem CID103027171
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC NameN-ethyl-3-methoxy-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-amine
SMILESCCNC(CC(C)(C)OC)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H20F3NO/c1-5-18-11(8-14(2,3)19-4)9-6-7-10(15)13(17)12(9)16/h6-7,11,18H,5,8H2,1-4H3
InChIKeyAWMNUGNWLXWLGX-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.57
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 N-ethyl-3-methoxy-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
The IUPAC name of N-ethyl-3-methoxy-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-amine (CID 103027171) is N-ethyl-3-methoxy-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-amine.
What is the SMILES notation for N-ethyl-3-methoxy-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
The canonical SMILES for N-ethyl-3-methoxy-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-amine is CCNC(CC(C)(C)OC)c1ccc(F)c(F)c1F.
What is the InChIKey of N-ethyl-3-methoxy-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
The InChIKey is AWMNUGNWLXWLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-5-18-11(8-14(2,3)19-4)9-6-7-10(15)13(17)12(9)16/h6-7,11,18H,5,8H2,1-4H3.
What are the key properties of N-ethyl-3-methoxy-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
N-ethyl-3-methoxy-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-amine has a molecular weight of 275.31 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methoxy-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-amine is sourced from PubChem (CID 103027171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).