2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine

C15H22F3NO — CID 103366737

IUPAC2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1ccc(C(C)(C)C)c(OCC(CN)C(F)(F)F)c1
InChIInChI=1S/C15H22F3NO/c1-10-5-6-12(14(2,3)4)13(7-10)20-9-11(8-19)15(16,17)18/h5-7,11H,8-9,19H2,1-4H3
InChIKeyBYYOKJGBAAJMLG-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.81
Rot. Bonds4

About 2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine

2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 103366737) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID103366737
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1ccc(C(C)(C)C)c(OCC(CN)C(F)(F)F)c1
InChIInChI=1S/C15H22F3NO/c1-10-5-6-12(14(2,3)4)13(7-10)20-9-11(8-19)15(16,17)18/h5-7,11H,8-9,19H2,1-4H3
InChIKeyBYYOKJGBAAJMLG-UHFFFAOYSA-N
XLogP3.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-4-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366797
2-(2-tert-butyl-5-methylphenoxy)-3,3,3-trifluoropropan-1-amine
CID 43752972
2-[(2-tert-butyl-4-ethylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366667
1-tert-butyl-2-(2,2-dimethoxyethoxy)-4-methylbenzene
CID 66222531
methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate
CID 81092646
3,3,3-trifluoro-2-[(2,4,6-trimethylphenoxy)methyl]propan-1-amine
CID 103366783
1-amino-3-(2-tert-butyl-5-methylphenoxy)-2-methylpropan-2-ol
CID 64813765
3,3,3-trifluoro-2-[(2-methoxyphenoxy)methyl]propan-1-amine
CID 103366694
1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637
1-(2-tert-butyl-5-methylphenoxy)-N-ethyl-3-methoxypropan-2-amine
CID 107506741
N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 55196770
6-(2-tert-butyl-5-methylphenoxy)hexan-3-ol
CID 106802628

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine (CID 103366737) is 2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine is Cc1ccc(C(C)(C)C)c(OCC(CN)C(F)(F)F)c1.
What is the InChIKey of 2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is BYYOKJGBAAJMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-10-5-6-12(14(2,3)4)13(7-10)20-9-11(8-19)15(16,17)18/h5-7,11H,8-9,19H2,1-4H3.
What are the key properties of 2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine?
2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 289.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 103366737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).