4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene

C14H10ClF3 — CID 63431448

IUPAC4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene
SMILESCc1cc(C(Cl)c2ccc(F)c(F)c2)ccc1F
InChIInChI=1S/C14H10ClF3/c1-8-6-9(2-4-11(8)16)14(15)10-3-5-12(17)13(18)7-10/h2-7,14H,1H3
InChIKeyCOBJUKDEECRQHH-UHFFFAOYSA-N
MW270.68 g/mol
LogP4.74
Rot. Bonds2

About 4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene

4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene (PubChem CID 63431448) has the molecular formula C14H10ClF3 and a molecular weight of 270.68 g/mol. Its IUPAC name is 4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene
PubChem CID63431448
Molecular FormulaC14H10ClF3
Molecular Weight270.68 g/mol
Exact Mass270.04
IUPAC Name4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene
SMILESCc1cc(C(Cl)c2ccc(F)c(F)c2)ccc1F
InChIInChI=1S/C14H10ClF3/c1-8-6-9(2-4-11(8)16)14(15)10-3-5-12(17)13(18)7-10/h2-7,14H,1H3
InChIKeyCOBJUKDEECRQHH-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[chloro-(4-fluoro-3-methylphenyl)methyl]-1-fluoro-2-(trifluoromethyl)benzene
CID 79721901
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 55200409
1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429317
4-[chloro-(2-fluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747229
4-[chloro-(4-propylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 55199662
4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747561
1,3-dichloro-5-[chloro-(3,4-difluorophenyl)methyl]benzene
CID 63431317
2-[chloro-(3,4-difluorophenyl)methyl]-4-fluoro-1-methylbenzene
CID 63431490
2-bromo-4-[chloro-(3,4-difluorophenyl)methyl]-1-fluorobenzene
CID 79747375
1-chloro-4-[chloro-(3,4-dimethylphenyl)methyl]-2-fluorobenzene
CID 107991387
1-[chloro-(3,4-difluorophenyl)methyl]-2,3-dimethylbenzene
CID 63431750
(4-chloro-3-methylphenyl)-(3,4-difluorophenyl)methanol
CID 113397251

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene?
The IUPAC name of 4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene (CID 63431448) is 4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene.
What is the SMILES notation for 4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene?
The canonical SMILES for 4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene is Cc1cc(C(Cl)c2ccc(F)c(F)c2)ccc1F.
What is the InChIKey of 4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene?
The InChIKey is COBJUKDEECRQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3/c1-8-6-9(2-4-11(8)16)14(15)10-3-5-12(17)13(18)7-10/h2-7,14H,1H3.
What are the key properties of 4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene?
4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene has a molecular weight of 270.68 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene is sourced from PubChem (CID 63431448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).