1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde

C15H11BrF4O — CID 160964271

IUPAC1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde
SMILESCc1cc(F)c(Br)cc1F.Cc1cc(F)c(C=O)cc1F
InChIInChI=1S/C8H6F2O.C7H5BrF2/c1-5-2-8(10)6(4-11)3-7(5)9;1-4-2-7(10)5(8)3-6(4)9/h2-4H,1H3;2-3H,1H3
InChIKeySXKFVZXKTHEXKN-UHFFFAOYSA-N
MW363.15 g/mol
LogP5.12
Rot. Bonds1

About 1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde

1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde (PubChem CID 160964271) has the molecular formula C15H11BrF4O and a molecular weight of 363.15 g/mol. Its IUPAC name is 1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde.

Molecular Properties

Compound Name1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde
PubChem CID160964271
Molecular FormulaC15H11BrF4O
Molecular Weight363.15 g/mol
Exact Mass361.99
IUPAC Name1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde
SMILESCc1cc(F)c(Br)cc1F.Cc1cc(F)c(C=O)cc1F
InChIInChI=1S/C8H6F2O.C7H5BrF2/c1-5-2-8(10)6(4-11)3-7(5)9;1-4-2-7(10)5(8)3-6(4)9/h2-4H,1H3;2-3H,1H3
InChIKeySXKFVZXKTHEXKN-UHFFFAOYSA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.15
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-ethyl-2-fluorobenzaldehyde
CID 139490493
2-amino-5-bromo-4-fluorobenzaldehyde;methanol
CID 164870207
CID 123988407
CID 123988407
4,6-difluorobenzene-1,3-dicarbaldehyde
CID 11030259
4-amino-5-bromo-2-fluorobenzaldehyde
CID 141286032
4-fluoro-5-formyl-2-methylbenzonitrile
CID 59370534
1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde
CID 107590390
N,N-dimethylmethanamine;2,4,5-trifluorobenzaldehyde
CID 143152028
2,3-dibromo-5,6-difluorobenzaldehyde
CID 51000178
4-fluoro-2-methoxy-5-methylbenzaldehyde
CID 54566251
4-bromo-2-fluoro-5-hydroxybenzaldehyde;4-bromo-2-fluoro-5-methoxybenzaldehyde
CID 160822889
2-bromo-4-fluoro-5-methylphenol
CID 84672831

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde?
The IUPAC name of 1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde (CID 160964271) is 1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde.
What is the SMILES notation for 1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde?
The canonical SMILES for 1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde is Cc1cc(F)c(Br)cc1F.Cc1cc(F)c(C=O)cc1F.
What is the InChIKey of 1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde?
The InChIKey is SXKFVZXKTHEXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O.C7H5BrF2/c1-5-2-8(10)6(4-11)3-7(5)9;1-4-2-7(10)5(8)3-6(4)9/h2-4H,1H3;2-3H,1H3.
What are the key properties of 1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde?
1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde has a molecular weight of 363.15 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde is sourced from PubChem (CID 160964271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).