(3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate

C11H12BrF2NO2 — CID 174652511

IUPAC(3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H12BrF2NO2/c1-11(2,3)15-10(16)17-9-7(13)5-4-6(12)8(9)14/h4-5H,1-3H3,(H,15,16)
InChIKeyXDSBEJVQRDJIQD-UHFFFAOYSA-N
MW308.12 g/mol
LogP3.61
Rot. Bonds1

About (3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate

(3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate (PubChem CID 174652511) has the molecular formula C11H12BrF2NO2 and a molecular weight of 308.12 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate
PubChem CID174652511
Molecular FormulaC11H12BrF2NO2
Molecular Weight308.12 g/mol
Exact Mass307.00
IUPAC Name(3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H12BrF2NO2/c1-11(2,3)15-10(16)17-9-7(13)5-4-6(12)8(9)14/h4-5H,1-3H3,(H,15,16)
InChIKeyXDSBEJVQRDJIQD-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-4-chloro-2-fluorophenyl) N-tert-butylcarbamate
CID 175573309
1-bromo-2,4-difluoro-3-methoxybenzene
CID 18371109
(2,4,5-trifluorophenyl) N-tert-butylcarbamate
CID 127550277
3-(3-bromo-2,6-difluorophenoxy)-2,2-dimethylpropan-1-ol
CID 106941424
1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 171001252
2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 106264100
(5-acetyl-4-fluoro-2-methylphenyl) N-tert-butylcarbamate
CID 174637088
[5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate
CID 139484786
(2,3,6-trifluorophenyl) acetate
CID 23297688
(4-hydroxyphenyl) N-tert-butylcarbamate
CID 19747177
[4-[(2-fluorobenzoyl)amino]phenyl] N-tert-butylcarbamate
CID 174384480
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one
CID 106941867

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate?
The IUPAC name of (3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate (CID 174652511) is (3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate?
The canonical SMILES for (3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1c(F)ccc(Br)c1F.
What is the InChIKey of (3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate?
The InChIKey is XDSBEJVQRDJIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO2/c1-11(2,3)15-10(16)17-9-7(13)5-4-6(12)8(9)14/h4-5H,1-3H3,(H,15,16).
What are the key properties of (3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate?
(3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate has a molecular weight of 308.12 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate is sourced from PubChem (CID 174652511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).