2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene

C17H16ClF3 — CID 63430007

IUPAC2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene
SMILESCC(C)(C)c1ccc(C(Cl)c2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C17H16ClF3/c1-17(2,3)11-6-4-10(5-7-11)16(18)15-13(20)8-12(19)9-14(15)21/h4-9,16H,1-3H3
InChIKeyBMKAQWKBRNJFHB-UHFFFAOYSA-N
MW312.76 g/mol
LogP5.73
Rot. Bonds2

About 2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene

2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene (PubChem CID 63430007) has the molecular formula C17H16ClF3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene
PubChem CID63430007
Molecular FormulaC17H16ClF3
Molecular Weight312.76 g/mol
Exact Mass312.09
IUPAC Name2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene
SMILESCC(C)(C)c1ccc(C(Cl)c2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C17H16ClF3/c1-17(2,3)11-6-4-10(5-7-11)16(18)15-13(20)8-12(19)9-14(15)21/h4-9,16H,1-3H3
InChIKeyBMKAQWKBRNJFHB-UHFFFAOYSA-N
XLogP5.73
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 ≤ 55.73
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

(4-tert-butylphenyl)-(2,4,6-trifluorophenyl)methanol
CID 61089369
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 55200409
2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene
CID 61084333
1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene
CID 63429016
2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879788
1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene
CID 107477375
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene
CID 63431865
1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 63431525
1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399675
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63429962
1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431779
1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene
CID 66260161

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene?
The IUPAC name of 2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene (CID 63430007) is 2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene?
The canonical SMILES for 2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene is CC(C)(C)c1ccc(C(Cl)c2c(F)cc(F)cc2F)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene?
The InChIKey is BMKAQWKBRNJFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3/c1-17(2,3)11-6-4-10(5-7-11)16(18)15-13(20)8-12(19)9-14(15)21/h4-9,16H,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene?
2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene has a molecular weight of 312.76 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene is sourced from PubChem (CID 63430007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).