1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene

C14H8ClF5 — CID 63428655

IUPAC1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene
SMILESCc1ccc(C(Cl)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H8ClF5/c1-6-2-4-7(5-3-6)9(15)8-10(16)12(18)14(20)13(19)11(8)17/h2-5,9H,1H3
InChIKeyIWCDAALMWKNLGK-UHFFFAOYSA-N
MW306.66 g/mol
LogP5.02
Rot. Bonds2

About 1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene

1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 63428655) has the molecular formula C14H8ClF5 and a molecular weight of 306.66 g/mol. Its IUPAC name is 1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID63428655
Molecular FormulaC14H8ClF5
Molecular Weight306.66 g/mol
Exact Mass306.02
IUPAC Name1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene
SMILESCc1ccc(C(Cl)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H8ClF5/c1-6-2-4-7(5-3-6)9(15)8-10(16)12(18)14(20)13(19)11(8)17/h2-5,9H,1H3
InChIKeyIWCDAALMWKNLGK-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.66
LogP ≤ 55.02
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[chloro-(4-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816333
2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82815966
1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene
CID 107477447
1-[chloro-(4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 63428656
1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene
CID 94794260
1,1-dichloroethane;1,4-xylene
CID 70558607
4-[chloro-(4-methylphenyl)methyl]-2-methylfuran
CID 114822398
1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429317
4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene
CID 130763338
2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879788
1-(1-chloro-4-methylpentyl)-4-methylbenzene
CID 63428910
CID 143322905
CID 143322905

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene (CID 63428655) is 1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene is Cc1ccc(C(Cl)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is IWCDAALMWKNLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF5/c1-6-2-4-7(5-3-6)9(15)8-10(16)12(18)14(20)13(19)11(8)17/h2-5,9H,1H3.
What are the key properties of 1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene?
1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 306.66 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 63428655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).