N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine

C16H24F3N — CID 115855108

IUPACN-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
SMILESCCNC(CC(C)C(C)(C)C)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H24F3N/c1-6-20-13(9-10(2)16(3,4)5)11-7-8-12(17)15(19)14(11)18/h7-8,10,13,20H,6,9H2,1-5H3
InChIKeyZHUAIEWVOPZARB-UHFFFAOYSA-N
MW287.37 g/mol
LogP4.83
Rot. Bonds5

About N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine

N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine (PubChem CID 115855108) has the molecular formula C16H24F3N and a molecular weight of 287.37 g/mol. Its IUPAC name is N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine.

Molecular Properties

Compound NameN-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
PubChem CID115855108
Molecular FormulaC16H24F3N
Molecular Weight287.37 g/mol
Exact Mass287.19
IUPAC NameN-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
SMILESCCNC(CC(C)C(C)(C)C)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H24F3N/c1-6-20-13(9-10(2)16(3,4)5)11-7-8-12(17)15(19)14(11)18/h7-8,10,13,20H,6,9H2,1-5H3
InChIKeyZHUAIEWVOPZARB-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-N-ethyl-3,4,4-trimethylpentan-1-amine
CID 55261862
N-ethyl-2-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 62965296
3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 104994836
N-ethyl-2-(2-methylpropylsulfanyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 65134970
2-(4-chlorophenyl)-N-ethyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 62964463
N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine
CID 103215253
1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 115861992
N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 115848221
N-ethyl-1-(2-methoxy-3,4-dimethylphenyl)-3,4,4-trimethylpentan-1-amine
CID 103435385
3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 103149624
N-ethyl-2-thiophen-2-yl-1-(2,3,4-trifluorophenyl)ethanamine
CID 55156959
N,2-diethyl-1-(2,3,4-trifluorophenyl)butan-1-amine
CID 115855168

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine?
The IUPAC name of N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine (CID 115855108) is N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine.
What is the SMILES notation for N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine?
The canonical SMILES for N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine is CCNC(CC(C)C(C)(C)C)c1ccc(F)c(F)c1F.
What is the InChIKey of N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine?
The InChIKey is ZHUAIEWVOPZARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N/c1-6-20-13(9-10(2)16(3,4)5)11-7-8-12(17)15(19)14(11)18/h7-8,10,13,20H,6,9H2,1-5H3.
What are the key properties of N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine?
N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine has a molecular weight of 287.37 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine is sourced from PubChem (CID 115855108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).