N-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide

C12H14F3NO — CID 102201768

IUPACN-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide
SMILESCC(=O)N[C@@H](c1ccccc1)[C@H](C)C(F)(F)F
InChIInChI=1S/C12H14F3NO/c1-8(12(13,14)15)11(16-9(2)17)10-6-4-3-5-7-10/h3-8,11H,1-2H3,(H,16,17)/t8-,11+/m0/s1
InChIKeyPBNQDTVDPVGVRE-GZMMTYOYSA-N
MW245.24 g/mol
LogP3.06
Rot. Bonds3

About N-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide

N-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide (PubChem CID 102201768) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is N-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide
PubChem CID102201768
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC NameN-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide
SMILESCC(=O)N[C@@H](c1ccccc1)[C@H](C)C(F)(F)F
InChIInChI=1S/C12H14F3NO/c1-8(12(13,14)15)11(16-9(2)17)10-6-4-3-5-7-10/h3-8,11H,1-2H3,(H,16,17)/t8-,11+/m0/s1
InChIKeyPBNQDTVDPVGVRE-GZMMTYOYSA-N
XLogP3.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide?
The IUPAC name of N-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide (CID 102201768) is N-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide.
What is the SMILES notation for N-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide?
The canonical SMILES for N-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide is CC(=O)N[C@@H](c1ccccc1)[C@H](C)C(F)(F)F.
What is the InChIKey of N-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide?
The InChIKey is PBNQDTVDPVGVRE-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-8(12(13,14)15)11(16-9(2)17)10-6-4-3-5-7-10/h3-8,11H,1-2H3,(H,16,17)/t8-,11+/m0/s1.
What are the key properties of N-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide?
N-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide has a molecular weight of 245.24 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-3,3,3-trifluoro-2-methyl-1-phenylpropyl]acetamide is sourced from PubChem (CID 102201768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).