1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene

C14H8BrClF4O — CID 107477463

IUPAC1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene
SMILESFc1cc(Cl)c(C(Br)c2ccccc2OC(F)F)cc1F
InChIInChI=1S/C14H8BrClF4O/c15-13(8-5-10(17)11(18)6-9(8)16)7-3-1-2-4-12(7)21-14(19)20/h1-6,13-14H
InChIKeyPCRPMTYIJJVSBI-UHFFFAOYSA-N
MW383.57 g/mol
LogP5.70
Rot. Bonds4

About 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene

1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene (PubChem CID 107477463) has the molecular formula C14H8BrClF4O and a molecular weight of 383.57 g/mol. Its IUPAC name is 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene
PubChem CID107477463
Molecular FormulaC14H8BrClF4O
Molecular Weight383.57 g/mol
Exact Mass381.94
IUPAC Name1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene
SMILESFc1cc(Cl)c(C(Br)c2ccccc2OC(F)F)cc1F
InChIInChI=1S/C14H8BrClF4O/c15-13(8-5-10(17)11(18)6-9(8)16)7-3-1-2-4-12(7)21-14(19)20/h1-6,13-14H
InChIKeyPCRPMTYIJJVSBI-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(2-chlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477492
1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477523
1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477536
1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-4-propan-2-ylbenzene
CID 63443290
1-[bromo-(2-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 63444828
1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477553
1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene
CID 107477574
(2,5-dichlorophenyl)-[2-(difluoromethoxy)phenyl]methanamine
CID 43344658
2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,4-difluorobenzene
CID 61084727
2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene
CID 63430465
3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene
CID 63441360
1-(1-chloroethyl)-2-(difluoromethoxy)benzene
CID 43114935

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene?
The IUPAC name of 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene (CID 107477463) is 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene?
The canonical SMILES for 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene is Fc1cc(Cl)c(C(Br)c2ccccc2OC(F)F)cc1F.
What is the InChIKey of 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene?
The InChIKey is PCRPMTYIJJVSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClF4O/c15-13(8-5-10(17)11(18)6-9(8)16)7-3-1-2-4-12(7)21-14(19)20/h1-6,13-14H.
What are the key properties of 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene?
1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene has a molecular weight of 383.57 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene is sourced from PubChem (CID 107477463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).