[1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate

C14H18BrF2NO3 — CID 150622465

IUPAC[1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate
SMILESCC(C)CC(C)(COc1cc(F)c(Br)cc1F)OC(N)=O
InChIInChI=1S/C14H18BrF2NO3/c1-8(2)6-14(3,21-13(18)19)7-20-12-5-10(16)9(15)4-11(12)17/h4-5,8H,6-7H2,1-3H3,(H2,18,19)
InChIKeyIWEVARIKNJDKIE-UHFFFAOYSA-N
MW366.20 g/mol
LogP4.01
Rot. Bonds6

About [1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate

[1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate (PubChem CID 150622465) has the molecular formula C14H18BrF2NO3 and a molecular weight of 366.20 g/mol. Its IUPAC name is [1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate
PubChem CID150622465
Molecular FormulaC14H18BrF2NO3
Molecular Weight366.20 g/mol
Exact Mass365.04
IUPAC Name[1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate
SMILESCC(C)CC(C)(COc1cc(F)c(Br)cc1F)OC(N)=O
InChIInChI=1S/C14H18BrF2NO3/c1-8(2)6-14(3,21-13(18)19)7-20-12-5-10(16)9(15)4-11(12)17/h4-5,8H,6-7H2,1-3H3,(H2,18,19)
InChIKeyIWEVARIKNJDKIE-UHFFFAOYSA-N
XLogP4.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate?
The IUPAC name of [1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate (CID 150622465) is [1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate.
What is the SMILES notation for [1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate?
The canonical SMILES for [1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate is CC(C)CC(C)(COc1cc(F)c(Br)cc1F)OC(N)=O.
What is the InChIKey of [1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate?
The InChIKey is IWEVARIKNJDKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO3/c1-8(2)6-14(3,21-13(18)19)7-20-12-5-10(16)9(15)4-11(12)17/h4-5,8H,6-7H2,1-3H3,(H2,18,19).
What are the key properties of [1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate?
[1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate has a molecular weight of 366.20 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2,5-difluorophenoxy)-2,4-dimethylpentan-2-yl] carbamate is sourced from PubChem (CID 150622465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).