1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine

C13H18F3NO — CID 82788381

IUPAC1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESCc1ccccc1C(N)COCCCC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-10-5-2-3-6-11(10)12(17)9-18-8-4-7-13(14,15)16/h2-3,5-6,12H,4,7-9,17H2,1H3
InChIKeyWKPJMVOBNMFXST-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.35
Rot. Bonds6

About 1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine

1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine (PubChem CID 82788381) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
PubChem CID82788381
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESCc1ccccc1C(N)COCCCC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-10-5-2-3-6-11(10)12(17)9-18-8-4-7-13(14,15)16/h2-3,5-6,12H,4,7-9,17H2,1H3
InChIKeyWKPJMVOBNMFXST-UHFFFAOYSA-N
XLogP3.35
TPSA35.25 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 ≤ 53.35
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

1-(2-ethoxyphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82790189
1-naphthalen-1-yl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82781742
1-(2-methylphenyl)-2-octoxyethanamine
CID 43127875
2-(3-methylbutoxy)-1-(2-methylphenyl)ethanamine
CID 43184265
1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene
CID 82792149
1-(2,3-dimethylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105024239
N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine
CID 82783287
4-[2-amino-2-(2-methylphenyl)ethoxy]phenol
CID 117243730
N'-ethyl-1-(2-methylphenyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 55011368
(1R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171200452
(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171219989
2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene
CID 107661943

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
The IUPAC name of 1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine (CID 82788381) is 1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine.
What is the SMILES notation for 1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
The canonical SMILES for 1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine is Cc1ccccc1C(N)COCCCC(F)(F)F.
What is the InChIKey of 1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
The InChIKey is WKPJMVOBNMFXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-10-5-2-3-6-11(10)12(17)9-18-8-4-7-13(14,15)16/h2-3,5-6,12H,4,7-9,17H2,1H3.
What are the key properties of 1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine has a molecular weight of 261.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine is sourced from PubChem (CID 82788381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).