propyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate

C11H12BrF2NO3 — CID 13305585

IUPACpropyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate
SMILESCCCOC(=O)Nc1ccc(OC(F)F)c(Br)c1
InChIInChI=1S/C11H12BrF2NO3/c1-2-5-17-11(16)15-7-3-4-9(8(12)6-7)18-10(13)14/h3-4,6,10H,2,5H2,1H3,(H,15,16)
InChIKeyZBKPDUONEFKFKI-UHFFFAOYSA-N
MW324.12 g/mol
LogP4.01
Rot. Bonds5

About propyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate

propyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate (PubChem CID 13305585) has the molecular formula C11H12BrF2NO3 and a molecular weight of 324.12 g/mol. Its IUPAC name is propyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Namepropyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate
PubChem CID13305585
Molecular FormulaC11H12BrF2NO3
Molecular Weight324.12 g/mol
Exact Mass323.00
IUPAC Namepropyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate
SMILESCCCOC(=O)Nc1ccc(OC(F)F)c(Br)c1
InChIInChI=1S/C11H12BrF2NO3/c1-2-5-17-11(16)15-7-3-4-9(8(12)6-7)18-10(13)14/h3-4,6,10H,2,5H2,1H3,(H,15,16)
InChIKeyZBKPDUONEFKFKI-UHFFFAOYSA-N
XLogP4.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[3-chloro-4-(difluoromethoxy)phenyl]carbamate
CID 60637785
2-hydroxyethyl N-[4-(difluoromethoxy)-3-fluorophenyl]carbamate
CID 79346339
propyl N-(3-bromophenyl)carbamate
CID 19165876
propyl N-(4-fluoro-3-methylphenyl)carbamate
CID 59576509
[4-(propoxycarbonylamino)phenyl]carbamic acid
CID 70130219
2-hydroxyethyl N-(3,4-dipropoxyphenyl)carbamate
CID 79342252
ethyl N-[3-(difluoromethoxy)phenyl]carbamate
CID 61062462
N-[4-(difluoromethoxy)-3-fluorophenyl]propanamide
CID 61062106
propyl N-(2H-benzotriazol-5-yl)carbamate
CID 135188444
N-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]ethanamine
CID 63045683
methyl 2-hydroxy-4-(propoxycarbonylamino)benzoate
CID 139715221
(2S)-2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]pentanamide
CID 107569326

Frequently Asked Questions

What is the IUPAC name of propyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate?
The IUPAC name of propyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate (CID 13305585) is propyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate.
What is the SMILES notation for propyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate?
The canonical SMILES for propyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate is CCCOC(=O)Nc1ccc(OC(F)F)c(Br)c1.
What is the InChIKey of propyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate?
The InChIKey is ZBKPDUONEFKFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO3/c1-2-5-17-11(16)15-7-3-4-9(8(12)6-7)18-10(13)14/h3-4,6,10H,2,5H2,1H3,(H,15,16).
What are the key properties of propyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate?
propyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate has a molecular weight of 324.12 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[3-bromo-4-(difluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 13305585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).