1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid

C12H16F3NO3 — CID 70201572

IUPAC1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
SMILESCC(N)c1ccccc1.CC(O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H11N.C4H5F3O3/c1-7(9)8-5-3-2-4-6-8;1-3(10,2(8)9)4(5,6)7/h2-7H,9H2,1H3;10H,1H3,(H,8,9)
InChIKeyLGWBCCHKQSSTGZ-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.09
Rot. Bonds2

About 1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid

1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid (PubChem CID 70201572) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
PubChem CID70201572
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
SMILESCC(N)c1ccccc1.CC(O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H11N.C4H5F3O3/c1-7(9)8-5-3-2-4-6-8;1-3(10,2(8)9)4(5,6)7/h2-7H,9H2,1H3;10H,1H3,(H,8,9)
InChIKeyLGWBCCHKQSSTGZ-UHFFFAOYSA-N
XLogP2.09
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid (CID 70201572) is 1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid is CC(N)c1ccccc1.CC(O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid?
The InChIKey is LGWBCCHKQSSTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C4H5F3O3/c1-7(9)8-5-3-2-4-6-8;1-3(10,2(8)9)4(5,6)7/h2-7H,9H2,1H3;10H,1H3,(H,8,9).
What are the key properties of 1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid?
1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid has a molecular weight of 279.26 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 70201572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).