1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene

C14H10Cl2F2 — CID 107477447

IUPAC1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene
SMILESCc1ccc(C(Cl)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C14H10Cl2F2/c1-8-2-4-9(5-3-8)14(16)10-6-12(17)13(18)7-11(10)15/h2-7,14H,1H3
InChIKeyVYSQIPMWXFBWKD-UHFFFAOYSA-N
MW287.14 g/mol
LogP5.25
Rot. Bonds2

About 1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene

1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene (PubChem CID 107477447) has the molecular formula C14H10Cl2F2 and a molecular weight of 287.14 g/mol. Its IUPAC name is 1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene
PubChem CID107477447
Molecular FormulaC14H10Cl2F2
Molecular Weight287.14 g/mol
Exact Mass286.01
IUPAC Name1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene
SMILESCc1ccc(C(Cl)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C14H10Cl2F2/c1-8-2-4-9(5-3-8)14(16)10-6-12(17)13(18)7-11(10)15/h2-7,14H,1H3
InChIKeyVYSQIPMWXFBWKD-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.14
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene
CID 107477375
1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050182
1-chloro-2-[chloro-(4-chlorophenyl)methyl]-4,5-dimethylbenzene
CID 113319612
1-chloro-2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050811
1-chloro-2-[chloro-(3,5-dichlorophenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050504
1-[chloro-(4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 63428656
1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene
CID 107477257
2-chloro-1-[chloro-(4-chlorophenyl)methyl]-4-fluorobenzene
CID 63429018
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 63448794
N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine
CID 82782197
1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81116914
1-chloro-4-[chloro-(2,4-dimethylphenyl)methyl]-2,5-difluorobenzene
CID 82771221

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene?
The IUPAC name of 1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene (CID 107477447) is 1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene.
What is the SMILES notation for 1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene?
The canonical SMILES for 1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene is Cc1ccc(C(Cl)c2cc(F)c(F)cc2Cl)cc1.
What is the InChIKey of 1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene?
The InChIKey is VYSQIPMWXFBWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F2/c1-8-2-4-9(5-3-8)14(16)10-6-12(17)13(18)7-11(10)15/h2-7,14H,1H3.
What are the key properties of 1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene?
1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene has a molecular weight of 287.14 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene is sourced from PubChem (CID 107477447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).