(1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine

C13H18F3N — CID 29276237

IUPAC(1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine
SMILESCc1c(C)c(C)c([C@H](N)C(F)(F)F)c(C)c1C
InChIInChI=1S/C13H18F3N/c1-6-7(2)9(4)11(10(5)8(6)3)12(17)13(14,15)16/h12H,17H2,1-5H3/t12-/m0/s1
InChIKeyUNJGHLGEKVGOMM-LBPRGKRZSA-N
MW245.29 g/mol
LogP3.79
Rot. Bonds1

About (1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine

(1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine (PubChem CID 29276237) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine
PubChem CID29276237
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name(1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine
SMILESCc1c(C)c(C)c([C@H](N)C(F)(F)F)c(C)c1C
InChIInChI=1S/C13H18F3N/c1-6-7(2)9(4)11(10(5)8(6)3)12(17)13(14,15)16/h12H,17H2,1-5H3/t12-/m0/s1
InChIKeyUNJGHLGEKVGOMM-LBPRGKRZSA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine?
The IUPAC name of (1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine (CID 29276237) is (1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine is Cc1c(C)c(C)c([C@H](N)C(F)(F)F)c(C)c1C.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine?
The InChIKey is UNJGHLGEKVGOMM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18F3N/c1-6-7(2)9(4)11(10(5)8(6)3)12(17)13(14,15)16/h12H,17H2,1-5H3/t12-/m0/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine?
(1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine has a molecular weight of 245.29 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine is sourced from PubChem (CID 29276237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).