(4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate

C12H14BrF2NO2 — CID 168786065

IUPAC(4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate
SMILESCC(C)(C)c1c(COC(N)=O)cc(F)c(Br)c1F
InChIInChI=1S/C12H14BrF2NO2/c1-12(2,3)8-6(5-18-11(16)17)4-7(14)9(13)10(8)15/h4H,5H2,1-3H3,(H2,16,17)
InChIKeyBZRHYEXPOUQBBE-UHFFFAOYSA-N
MW322.15 g/mol
LogP3.62
Rot. Bonds2

About (4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate

(4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate (PubChem CID 168786065) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is (4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate.

Molecular Properties

Compound Name(4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate
PubChem CID168786065
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC Name(4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate
SMILESCC(C)(C)c1c(COC(N)=O)cc(F)c(Br)c1F
InChIInChI=1S/C12H14BrF2NO2/c1-12(2,3)8-6(5-18-11(16)17)4-7(14)9(13)10(8)15/h4H,5H2,1-3H3,(H2,16,17)
InChIKeyBZRHYEXPOUQBBE-UHFFFAOYSA-N
XLogP3.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate?
The IUPAC name of (4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate (CID 168786065) is (4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate.
What is the SMILES notation for (4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate?
The canonical SMILES for (4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate is CC(C)(C)c1c(COC(N)=O)cc(F)c(Br)c1F.
What is the InChIKey of (4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate?
The InChIKey is BZRHYEXPOUQBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-12(2,3)8-6(5-18-11(16)17)4-7(14)9(13)10(8)15/h4H,5H2,1-3H3,(H2,16,17).
What are the key properties of (4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate?
(4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate has a molecular weight of 322.15 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-tert-butyl-3,5-difluorophenyl)methyl carbamate is sourced from PubChem (CID 168786065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).