1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene

C16H13F5 — CID 166874468

IUPAC1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene
SMILESCc1cc(CCc2cc(C)c(F)c(F)c2F)c(F)cc1F
InChIInChI=1S/C16H13F5/c1-8-5-10(13(18)7-12(8)17)3-4-11-6-9(2)14(19)16(21)15(11)20/h5-7H,3-4H2,1-2H3
InChIKeyQDRUCBBALGLWES-UHFFFAOYSA-N
MW300.27 g/mol
LogP4.78
Rot. Bonds3

About 1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene

1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene (PubChem CID 166874468) has the molecular formula C16H13F5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene
PubChem CID166874468
Molecular FormulaC16H13F5
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene
SMILESCc1cc(CCc2cc(C)c(F)c(F)c2F)c(F)cc1F
InChIInChI=1S/C16H13F5/c1-8-5-10(13(18)7-12(8)17)3-4-11-6-9(2)14(19)16(21)15(11)20/h5-7H,3-4H2,1-2H3
InChIKeyQDRUCBBALGLWES-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-methyl-4-[2-(2,4,5-trifluorophenyl)ethyl]benzene
CID 155200965
1-[2-(2,4-difluoro-5-methylphenyl)ethyl]cyclopropan-1-amine
CID 105464943
5-(2,4-difluoro-5-methylphenyl)-3,3-dimethylpentan-1-amine
CID 79733000
1-(2,4-difluoro-5-methylphenyl)-N-methylmethanamine
CID 79725175
1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene
CID 131983850
3-(2,5-difluoro-4-methylphenyl)propan-1-ol
CID 117280446
1,4-difluoro-2-methyl-5-pentylbenzene
CID 58718854
6-(2,4-difluoro-5-methylphenyl)-N-propan-2-ylhexan-1-amine
CID 79733100
5-(2,4-difluoro-5-methylphenyl)-N-propylpentan-1-amine
CID 79731647
2-[(2,4-difluoro-5-methylphenyl)methyl]oxirane
CID 131145982
5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid
CID 79731840
3-[2-(2,3-difluoro-4-methylphenyl)ethyl]-1,2,8-trifluoro-7-methylnaphthalene
CID 130258085

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene?
The IUPAC name of 1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene (CID 166874468) is 1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene.
What is the SMILES notation for 1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene?
The canonical SMILES for 1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene is Cc1cc(CCc2cc(C)c(F)c(F)c2F)c(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene?
The InChIKey is QDRUCBBALGLWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5/c1-8-5-10(13(18)7-12(8)17)3-4-11-6-9(2)14(19)16(21)15(11)20/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene?
1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene has a molecular weight of 300.27 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene is sourced from PubChem (CID 166874468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).