N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine

C13H18F3NO — CID 115258035

IUPACN-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine
SMILESCCc1ccc(OC)c(CCNCC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-3-10-4-5-12(18-2)11(8-10)6-7-17-9-13(14,15)16/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyMZDGPYBSACZMKQ-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.95
Rot. Bonds6

About N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine

N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 115258035) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID115258035
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC NameN-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine
SMILESCCc1ccc(OC)c(CCNCC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-3-10-4-5-12(18-2)11(8-10)6-7-17-9-13(14,15)16/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyMZDGPYBSACZMKQ-UHFFFAOYSA-N
XLogP2.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[2-(5-ethyl-2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115206001
4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]butan-2-one
CID 115235918
methyl N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamate
CID 110788778
N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride
CID 115194910
4-(5-ethyl-2-methoxyphenyl)-N-methylbutan-2-amine
CID 112517862
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(5-ethyl-2-methoxyphenyl)ethanamine
CID 115244307
3-(5-ethyl-2-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 94258956
1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136113
(E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid
CID 115237281
3-(5-ethyl-2-methoxyphenyl)propan-1-ol
CID 94680036
2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine
CID 115214822
N'-[(5-ethyl-2-methoxyphenyl)methyl]methanediamine
CID 115225717

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine (CID 115258035) is N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine is CCc1ccc(OC)c(CCNCC(F)(F)F)c1.
What is the InChIKey of N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is MZDGPYBSACZMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-3-10-4-5-12(18-2)11(8-10)6-7-17-9-13(14,15)16/h4-5,8,17H,3,6-7,9H2,1-2H3.
What are the key properties of N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 261.29 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 115258035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).