5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene

C14H10BrClF2 — CID 59235408

IUPAC5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene
SMILESCc1c(F)cc(Cc2cc(Br)ccc2Cl)cc1F
InChIInChI=1S/C14H10BrClF2/c1-8-13(17)5-9(6-14(8)18)4-10-7-11(15)2-3-12(10)16/h2-3,5-7H,4H2,1H3
InChIKeyCYRKYPMPQJNQMN-UHFFFAOYSA-N
MW331.59 g/mol
LogP5.28
Rot. Bonds2

About 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene

5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene (PubChem CID 59235408) has the molecular formula C14H10BrClF2 and a molecular weight of 331.59 g/mol. Its IUPAC name is 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene.

Molecular Properties

Compound Name5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene
PubChem CID59235408
Molecular FormulaC14H10BrClF2
Molecular Weight331.59 g/mol
Exact Mass329.96
IUPAC Name5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene
SMILESCc1c(F)cc(Cc2cc(Br)ccc2Cl)cc1F
InChIInChI=1S/C14H10BrClF2/c1-8-13(17)5-9(6-14(8)18)4-10-7-11(15)2-3-12(10)16/h2-3,5-7H,4H2,1H3
InChIKeyCYRKYPMPQJNQMN-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.59
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 67959
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CID 11009587
4-Bromo-1-chloro-2-(difluoromethyl)benzene
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4-Bromo-1-chloro-2-ethylbenzene
CID 44119401
5-Bromo-2-chloroisopropylbenzene
CID 50997869
4-Bromo-1-chloro-2-ethenylbenzene
CID 108398807
4-Bromo-2-(1-bromoethyl)-1-chlorobenzene
CID 155101393
2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene
CID 155929235
3-Bromo-2-chloro-1,1'-biphenyl
CID 14452537
1-Bromo-2-(bromomethyl)-4-chloro-5-(4-ethylbenzyl)benzene
CID 68740201
2-[2-[4-(Bromomethyl)phenyl]ethenyl]-1-chloro-3-fluorobenzene
CID 2781297

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene?
The IUPAC name of 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene (CID 59235408) is 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene.
What is the SMILES notation for 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene?
The canonical SMILES for 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene is Cc1c(F)cc(Cc2cc(Br)ccc2Cl)cc1F.
What is the InChIKey of 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene?
The InChIKey is CYRKYPMPQJNQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF2/c1-8-13(17)5-9(6-14(8)18)4-10-7-11(15)2-3-12(10)16/h2-3,5-7H,4H2,1H3.
What are the key properties of 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene?
5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene has a molecular weight of 331.59 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene is sourced from PubChem (CID 59235408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).