tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid

C13H15F4NO2 — CID 67461831

IUPACtert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1cccc(C(F)(F)F)c1F)C(=O)O
InChIInChI=1S/C13H15F4NO2/c1-12(2,3)18(11(19)20)7-8-5-4-6-9(10(8)14)13(15,16)17/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyYOVMUVMGVZAYAO-UHFFFAOYSA-N
MW293.26 g/mol
LogP4.12
Rot. Bonds2

About tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid

tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid (PubChem CID 67461831) has the molecular formula C13H15F4NO2 and a molecular weight of 293.26 g/mol. Its IUPAC name is tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid
PubChem CID67461831
Molecular FormulaC13H15F4NO2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Nametert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1cccc(C(F)(F)F)c1F)C(=O)O
InChIInChI=1S/C13H15F4NO2/c1-12(2,3)18(11(19)20)7-8-5-4-6-9(10(8)14)13(15,16)17/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyYOVMUVMGVZAYAO-UHFFFAOYSA-N
XLogP4.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,2-dimethylpropyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 121403127
4-[2-fluoro-3-(trifluoromethyl)phenyl]butanoic acid
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tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
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CID 175837074
N-benzyl-N-tert-butyl-2-naphthalen-1-ylacetamide
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CID 119346109
tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 170306134
2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid
CID 126646347
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456996
tert-butyl-[[5-[[tert-butyl(carboxy)amino]methyl]furan-2-yl]methyl]carbamic acid
CID 118692225
2-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 162625143

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid (CID 67461831) is tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid is CC(C)(C)N(Cc1cccc(C(F)(F)F)c1F)C(=O)O.
What is the InChIKey of tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid?
The InChIKey is YOVMUVMGVZAYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2/c1-12(2,3)18(11(19)20)7-8-5-4-6-9(10(8)14)13(15,16)17/h4-6H,7H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid?
tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid has a molecular weight of 293.26 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 67461831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).