4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine

C13H18F3NO — CID 118408678

IUPAC4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine
SMILESCCc1c(C)cccc1OCCC(N)C(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-3-10-9(2)5-4-6-11(10)18-8-7-12(17)13(14,15)16/h4-6,12H,3,7-8,17H2,1-2H3
InChIKeyGWIDWVXMSMYABQ-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.22
Rot. Bonds5

About 4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine

4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine (PubChem CID 118408678) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine.

Molecular Properties

Compound Name4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine
PubChem CID118408678
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine
SMILESCCc1c(C)cccc1OCCC(N)C(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-3-10-9(2)5-4-6-11(10)18-8-7-12(17)13(14,15)16/h4-6,12H,3,7-8,17H2,1-2H3
InChIKeyGWIDWVXMSMYABQ-UHFFFAOYSA-N
XLogP3.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(difluoromethoxy)-2-ethyl-3-methylbenzene
CID 118269125
ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate
CID 107660550
2-[2-methyl-6-(3-methylbutoxy)phenyl]acetamide
CID 70425140
methyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate
CID 107660515
1-methyl-3-propoxy-2-(trifluoromethoxy)benzene
CID 118268763
(2-ethyl-3-methylphenyl) hydrogen carbonate
CID 57357768
2-[2-(2-amino-3-methylphenoxy)ethoxy]-6-methylaniline
CID 153401307
1-(2-ethyl-3-methylphenyl)propan-1-amine
CID 55283477
(2-ethyl-3-methylphenyl) hydrogen sulfite
CID 68928017
2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene
CID 107661943
3-(3-ethoxy-2-methoxyphenyl)-1,1,1-trifluoropropan-2-amine
CID 132588766
1-amino-5-(2,3-dimethylphenoxy)pentan-3-ol
CID 112508032

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine?
The IUPAC name of 4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine (CID 118408678) is 4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine.
What is the SMILES notation for 4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine?
The canonical SMILES for 4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine is CCc1c(C)cccc1OCCC(N)C(F)(F)F.
What is the InChIKey of 4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine?
The InChIKey is GWIDWVXMSMYABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-3-10-9(2)5-4-6-11(10)18-8-7-12(17)13(14,15)16/h4-6,12H,3,7-8,17H2,1-2H3.
What are the key properties of 4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine?
4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine has a molecular weight of 261.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-3-methylphenoxy)-1,1,1-trifluorobutan-2-amine is sourced from PubChem (CID 118408678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).