N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine

C14H18F3NO3 — CID 25146159

IUPACN-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine
SMILESC=CCNC(c1cc(OC)c(OC)c(OC)c1)C(F)(F)F
InChIInChI=1S/C14H18F3NO3/c1-5-6-18-13(14(15,16)17)9-7-10(19-2)12(21-4)11(8-9)20-3/h5,7-8,13,18H,1,6H2,2-4H3
InChIKeyQYLMOPUFYALYKW-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.09
Rot. Bonds7

About N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine

N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine (PubChem CID 25146159) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine
PubChem CID25146159
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC NameN-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine
SMILESC=CCNC(c1cc(OC)c(OC)c(OC)c1)C(F)(F)F
InChIInChI=1S/C14H18F3NO3/c1-5-6-18-13(14(15,16)17)9-7-10(19-2)12(21-4)11(8-9)20-3/h5,7-8,13,18H,1,6H2,2-4H3
InChIKeyQYLMOPUFYALYKW-UHFFFAOYSA-N
XLogP3.09
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 66204962
2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol
CID 134861831
N-ethyl-2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)ethanamine
CID 83057070
(1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 66512237
N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4719130
1-(3,4-dimethoxyphenyl)-N-prop-2-enylpropan-1-amine
CID 43200540
N-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 105001000
(1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine
CID 171219154
(1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine
CID 101268335
2-(prop-2-enylamino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 78908488
2,2-dimethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butan-1-amine
CID 103460607
[4,4,4-trifluoro-1-(3,4,5-trimethoxyphenyl)butyl]hydrazine
CID 105313821

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine (CID 25146159) is N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine is C=CCNC(c1cc(OC)c(OC)c(OC)c1)C(F)(F)F.
What is the InChIKey of N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine?
The InChIKey is QYLMOPUFYALYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-5-6-18-13(14(15,16)17)9-7-10(19-2)12(21-4)11(8-9)20-3/h5,7-8,13,18H,1,6H2,2-4H3.
What are the key properties of N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine?
N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine has a molecular weight of 305.30 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 25146159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).