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

C16H14ClF3 — CID 129059215

IUPAC1-chloro-2-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluoro-5-methylbenzene
SMILESCc1cc(F)c(CCc2cc(F)c(C)c(F)c2)c(Cl)c1
InChIInChI=1S/C16H14ClF3/c1-9-5-13(17)12(16(20)6-9)4-3-11-7-14(18)10(2)15(19)8-11/h5-8H,3-4H2,1-2H3
InChIKeyDKSAMIQTFDSKHL-UHFFFAOYSA-N
MW298.74 g/mol
LogP5.16
Rot. Bonds3

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

1-chloro-2-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluoro-5-methylbenzene (PubChem CID 129059215) has the molecular formula C16H14ClF3 and a molecular weight of 298.74 g/mol. Its IUPAC name is 1-chloro-2-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluoro-5-methylbenzene
PubChem CID129059215
Molecular FormulaC16H14ClF3
Molecular Weight298.74 g/mol
Exact Mass298.07
IUPAC Name1-chloro-2-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluoro-5-methylbenzene
SMILESCc1cc(F)c(CCc2cc(F)c(C)c(F)c2)c(Cl)c1
InChIInChI=1S/C16H14ClF3/c1-9-5-13(17)12(16(20)6-9)4-3-11-7-14(18)10(2)15(19)8-11/h5-8H,3-4H2,1-2H3
InChIKeyDKSAMIQTFDSKHL-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.74
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-(3,5-difluoro-4-methylphenyl)propan-1-amine
CID 117280226
CID 144806033
CID 144806033
3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene
CID 166874449
1-fluoro-2-(iodomethyl)-3,5-dimethylbenzene
CID 170736464
1,3-difluoro-2,5-dimethylbenzene;hexane
CID 144528127
2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 139758596
2-chloro-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 139758575
1-chloro-3-fluoro-5-(fluoromethyl)-2-methylbenzene
CID 131073233
2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 54569734
3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propan-1-amine
CID 117307547
(2,6-difluoro-4-methylphenyl)methanamine
CID 118595303
(2-fluoro-4,6-dimethylphenyl)methylhydrazine
CID 106884295

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluoro-5-methylbenzene?
The IUPAC name of 1-chloro-2-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluoro-5-methylbenzene (CID 129059215) is 1-chloro-2-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluoro-5-methylbenzene.
What is the SMILES notation for 1-chloro-2-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluoro-5-methylbenzene?
The canonical SMILES for 1-chloro-2-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluoro-5-methylbenzene is Cc1cc(F)c(CCc2cc(F)c(C)c(F)c2)c(Cl)c1.
What is the InChIKey of 1-chloro-2-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluoro-5-methylbenzene?
The InChIKey is DKSAMIQTFDSKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3/c1-9-5-13(17)12(16(20)6-9)4-3-11-7-14(18)10(2)15(19)8-11/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-chloro-2-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluoro-5-methylbenzene?
1-chloro-2-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluoro-5-methylbenzene has a molecular weight of 298.74 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluoro-5-methylbenzene is sourced from PubChem (CID 129059215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).