1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene

C8H6BrClF2O — CID 131303460

IUPAC1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene
SMILESCOc1cc(Br)c(Cl)cc1C(F)F
InChIInChI=1S/C8H6BrClF2O/c1-13-7-3-5(9)6(10)2-4(7)8(11)12/h2-3,8H,1H3
InChIKeyNASKDRYAPWFLON-UHFFFAOYSA-N
MW271.49 g/mol
LogP4.05
Rot. Bonds2

About 1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene

1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene (PubChem CID 131303460) has the molecular formula C8H6BrClF2O and a molecular weight of 271.49 g/mol. Its IUPAC name is 1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene
PubChem CID131303460
Molecular FormulaC8H6BrClF2O
Molecular Weight271.49 g/mol
Exact Mass269.93
IUPAC Name1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene
SMILESCOc1cc(Br)c(Cl)cc1C(F)F
InChIInChI=1S/C8H6BrClF2O/c1-13-7-3-5(9)6(10)2-4(7)8(11)12/h2-3,8H,1H3
InChIKeyNASKDRYAPWFLON-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene?
The IUPAC name of 1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene (CID 131303460) is 1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene.
What is the SMILES notation for 1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene?
The canonical SMILES for 1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene is COc1cc(Br)c(Cl)cc1C(F)F.
What is the InChIKey of 1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene?
The InChIKey is NASKDRYAPWFLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClF2O/c1-13-7-3-5(9)6(10)2-4(7)8(11)12/h2-3,8H,1H3.
What are the key properties of 1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene?
1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene has a molecular weight of 271.49 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-4-(difluoromethyl)-5-methoxybenzene is sourced from PubChem (CID 131303460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).