1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene

C17H16Cl2F2 — CID 107477375

IUPAC1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene
SMILESCC(C)(C)c1ccc(C(Cl)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C17H16Cl2F2/c1-17(2,3)11-6-4-10(5-7-11)16(19)12-8-14(20)15(21)9-13(12)18/h4-9,16H,1-3H3
InChIKeyBKWCDTAAEQMCFZ-UHFFFAOYSA-N
MW329.22 g/mol
LogP6.24
Rot. Bonds2

About 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene

1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene (PubChem CID 107477375) has the molecular formula C17H16Cl2F2 and a molecular weight of 329.22 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene
PubChem CID107477375
Molecular FormulaC17H16Cl2F2
Molecular Weight329.22 g/mol
Exact Mass328.06
IUPAC Name1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene
SMILESCC(C)(C)c1ccc(C(Cl)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C17H16Cl2F2/c1-17(2,3)11-6-4-10(5-7-11)16(19)12-8-14(20)15(21)9-13(12)18/h4-9,16H,1-3H3
InChIKeyBKWCDTAAEQMCFZ-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.22
LogP ≤ 56.24
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'}

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Related Compounds

1-chloro-2-[chloro-(4-methylphenyl)methyl]-4,5-difluorobenzene
CID 107477447
1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399675
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene
CID 63431865
1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene
CID 63429016
1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene
CID 63434462
2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63430007
1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 63431525
1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050182
1-chloro-2-[chloro-(4-chlorophenyl)methyl]-4,5-dimethylbenzene
CID 113319612
1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene
CID 63440141
1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylpropan-1-ol
CID 107477055
1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene
CID 107477257

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene?
The IUPAC name of 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene (CID 107477375) is 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene.
What is the SMILES notation for 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene?
The canonical SMILES for 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene is CC(C)(C)c1ccc(C(Cl)c2cc(F)c(F)cc2Cl)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene?
The InChIKey is BKWCDTAAEQMCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2F2/c1-17(2,3)11-6-4-10(5-7-11)16(19)12-8-14(20)15(21)9-13(12)18/h4-9,16H,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene?
1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene has a molecular weight of 329.22 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene is sourced from PubChem (CID 107477375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).