2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene

C17H17ClF2 — CID 82815966

IUPAC2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene
SMILESCc1ccc(F)c(C(Cl)c2ccc(C(C)C)cc2)c1F
InChIInChI=1S/C17H17ClF2/c1-10(2)12-5-7-13(8-6-12)16(18)15-14(19)9-4-11(3)17(15)20/h4-10,16H,1-3H3
InChIKeyOLFPVFPCUOSNCO-UHFFFAOYSA-N
MW294.77 g/mol
LogP5.72
Rot. Bonds3

About 2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene

2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene (PubChem CID 82815966) has the molecular formula C17H17ClF2 and a molecular weight of 294.77 g/mol. Its IUPAC name is 2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene
PubChem CID82815966
Molecular FormulaC17H17ClF2
Molecular Weight294.77 g/mol
Exact Mass294.10
IUPAC Name2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene
SMILESCc1ccc(F)c(C(Cl)c2ccc(C(C)C)cc2)c1F
InChIInChI=1S/C17H17ClF2/c1-10(2)12-5-7-13(8-6-12)16(18)15-14(19)9-4-11(3)17(15)20/h4-10,16H,1-3H3
InChIKeyOLFPVFPCUOSNCO-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.77
LogP ≤ 55.72
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

2-[chloro-(4-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816333
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816267
1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene
CID 82816424
6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 82799538
3-[chloro-(4-propan-2-ylphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63433601
2-[chloro-(2,4-difluorophenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816483
1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 55283283
2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82799527
(3-chloro-4-fluorophenyl)-(2,6-difluoro-3-methylphenyl)methanamine
CID 82822542
2-bromo-3-chloro-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene
CID 82816642
1-[chloro-(4-methylphenyl)methyl]-2,3,4,5,6-pentafluorobenzene
CID 63428655
4-[1-chloro-1-(2,6-difluoro-3-methylphenyl)propan-2-yl]pyridine
CID 82818474

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The IUPAC name of 2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene (CID 82815966) is 2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene.
What is the SMILES notation for 2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The canonical SMILES for 2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene is Cc1ccc(F)c(C(Cl)c2ccc(C(C)C)cc2)c1F.
What is the InChIKey of 2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The InChIKey is OLFPVFPCUOSNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2/c1-10(2)12-5-7-13(8-6-12)16(18)15-14(19)9-4-11(3)17(15)20/h4-10,16H,1-3H3.
What are the key properties of 2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene has a molecular weight of 294.77 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene is sourced from PubChem (CID 82815966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).