3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene

C17H16ClF3 — CID 79756532

IUPAC3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C(Cl)c2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C17H16ClF3/c1-8-7-9(2)11(4)14(10(8)3)15(18)12-5-6-13(19)17(21)16(12)20/h5-7,15H,1-4H3
InChIKeyRTIIOKFFUGPOQY-UHFFFAOYSA-N
MW312.76 g/mol
LogP5.67
Rot. Bonds2

About 3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene

3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene (PubChem CID 79756532) has the molecular formula C17H16ClF3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
PubChem CID79756532
Molecular FormulaC17H16ClF3
Molecular Weight312.76 g/mol
Exact Mass312.09
IUPAC Name3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C(Cl)c2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C17H16ClF3/c1-8-7-9(2)11(4)14(10(8)3)15(18)12-5-6-13(19)17(21)16(12)20/h5-7,15H,1-4H3
InChIKeyRTIIOKFFUGPOQY-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.76
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[chloro-(2,3,4-trifluorophenyl)methyl]-2,4,5-trifluorobenzene
CID 103303785
1-[chloro-(2,4-difluorophenyl)methyl]-2,3,4-trifluorobenzene
CID 79756723
2-chloro-5-[chloro-(2,3,4-trifluorophenyl)methyl]thiophene
CID 79754690
3-[chloro-(2-chloro-6-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63433736
2-[chloro-(2,4-difluorophenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816483
3-[chloro-(2-methoxyphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63433738
5-[chloro-(2,3-difluorophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65297096
3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene
CID 107983453
2-bromo-5-[chloro-(2,3,4-trifluorophenyl)methyl]thiophene
CID 79757506
1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene
CID 82816424
(2-fluoro-4,6-dimethylphenyl)-(2,3,4-trifluorophenyl)methanamine
CID 106883591
1-[chloro-(5-fluoro-2-methylphenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429790

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene (CID 79756532) is 3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene is Cc1cc(C)c(C)c(C(Cl)c2ccc(F)c(F)c2F)c1C.
What is the InChIKey of 3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The InChIKey is RTIIOKFFUGPOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3/c1-8-7-9(2)11(4)14(10(8)3)15(18)12-5-6-13(19)17(21)16(12)20/h5-7,15H,1-4H3.
What are the key properties of 3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene has a molecular weight of 312.76 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,3,4-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 79756532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).