N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide

C13H16F3NO2 — CID 100688491

IUPACN-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide
SMILESCC[C@@H](C)Oc1ccc(NC(=O)C(F)(F)F)cc1C
InChIInChI=1S/C13H16F3NO2/c1-4-9(3)19-11-6-5-10(7-8(11)2)17-12(18)13(14,15)16/h5-7,9H,4H2,1-3H3,(H,17,18)/t9-/m1/s1
InChIKeyIWIQHPAYKKHTNL-SECBINFHSA-N
MW275.27 g/mol
LogP3.67
Rot. Bonds4

About N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide

N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide (PubChem CID 100688491) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide
PubChem CID100688491
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC NameN-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide
SMILESCC[C@@H](C)Oc1ccc(NC(=O)C(F)(F)F)cc1C
InChIInChI=1S/C13H16F3NO2/c1-4-9(3)19-11-6-5-10(7-8(11)2)17-12(18)13(14,15)16/h5-7,9H,4H2,1-3H3,(H,17,18)/t9-/m1/s1
InChIKeyIWIQHPAYKKHTNL-SECBINFHSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-butan-2-yloxy-3-methylphenyl)-2,2,2-trichloroacetamide
CID 133245821
2-bromo-N-(4-butan-2-yloxy-3-methylphenyl)-2-methylpropanamide
CID 133252242
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2-methyl-2-propoxypropanamide
CID 100736672
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2-ethoxy-4-methyl-2-(2-methylpropyl)pentanamide
CID 100726213
N-(4-butan-2-yloxy-3-methylphenyl)-2-ethoxy-2-methylpentanamide
CID 133246636
(2R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-2-ethoxy-2,4-dimethylpentanamide
CID 100723785
N-(4-butan-2-yloxy-3-methylphenyl)-2-methoxy-2-methylhexanamide
CID 133246040
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100664966
(2S)-2-methyl-N-(3-methyl-4-propan-2-yloxyphenyl)-2-propoxybutanamide
CID 100737758
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-4-phenyloxane-4-carboxamide
CID 100679396
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
N-(4-butan-2-yloxy-3-methylphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 133187939

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide (CID 100688491) is N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide is CC[C@@H](C)Oc1ccc(NC(=O)C(F)(F)F)cc1C.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is IWIQHPAYKKHTNL-SECBINFHSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-4-9(3)19-11-6-5-10(7-8(11)2)17-12(18)13(14,15)16/h5-7,9H,4H2,1-3H3,(H,17,18)/t9-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide?
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 275.27 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 100688491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).