[3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate

C9H7BrF3NO3 — CID 175168242

IUPAC[3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate
SMILESNC(=O)OCc1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C9H7BrF3NO3/c10-6-1-5(4-16-8(14)15)2-7(3-6)17-9(11,12)13/h1-3H,4H2,(H2,14,15)
InChIKeyCPARCASRUXYYPP-UHFFFAOYSA-N
MW314.06 g/mol
LogP2.94
Rot. Bonds3

About [3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate

[3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate (PubChem CID 175168242) has the molecular formula C9H7BrF3NO3 and a molecular weight of 314.06 g/mol. Its IUPAC name is [3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate.

Molecular Properties

Compound Name[3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate
PubChem CID175168242
Molecular FormulaC9H7BrF3NO3
Molecular Weight314.06 g/mol
Exact Mass312.96
IUPAC Name[3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate
SMILESNC(=O)OCc1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C9H7BrF3NO3/c10-6-1-5(4-16-8(14)15)2-7(3-6)17-9(11,12)13/h1-3H,4H2,(H2,14,15)
InChIKeyCPARCASRUXYYPP-UHFFFAOYSA-N
XLogP2.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate
CID 66581924
(3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride
CID 130177162
3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline
CID 103350409
3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide
CID 165437757
benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857203
1-bromo-3-phenylmethoxy-5-(trifluoromethoxy)benzene
CID 53216974
ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate
CID 171867382
(2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171208293
3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 53401687
2-amino-4-bromo-6-(trifluoromethoxy)benzamide
CID 119024469
bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate
CID 174973705
3-(aminomethyl)-5-(trifluoromethoxy)phenol;hydrochloride
CID 171365357

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate?
The IUPAC name of [3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate (CID 175168242) is [3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate.
What is the SMILES notation for [3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate?
The canonical SMILES for [3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate is NC(=O)OCc1cc(Br)cc(OC(F)(F)F)c1.
What is the InChIKey of [3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate?
The InChIKey is CPARCASRUXYYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3/c10-6-1-5(4-16-8(14)15)2-7(3-6)17-9(11,12)13/h1-3H,4H2,(H2,14,15).
What are the key properties of [3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate?
[3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate has a molecular weight of 314.06 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate is sourced from PubChem (CID 175168242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).