[4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid

C13H15BrF3NO2 — CID 67173171

IUPAC[4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H15BrF3NO2/c1-12(2,3)18(11(19)20)7-8-4-5-9(14)6-10(8)13(15,16)17/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyBBAWBIKXNGKKFT-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.75
Rot. Bonds2

About [4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid

[4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid (PubChem CID 67173171) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is [4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid
PubChem CID67173171
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name[4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H15BrF3NO2/c1-12(2,3)18(11(19)20)7-8-4-5-9(14)6-10(8)13(15,16)17/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyBBAWBIKXNGKKFT-UHFFFAOYSA-N
XLogP4.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid (CID 67173171) is [4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid is CC(C)(C)N(Cc1ccc(Br)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of [4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid?
The InChIKey is BBAWBIKXNGKKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-12(2,3)18(11(19)20)7-8-4-5-9(14)6-10(8)13(15,16)17/h4-6H,7H2,1-3H3,(H,19,20).
What are the key properties of [4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid?
[4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid has a molecular weight of 354.17 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(trifluoromethyl)phenyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 67173171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).