2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene

C18H20ClF — CID 63429958

IUPAC2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene
SMILESCCC(C)c1ccc(C(Cl)c2cc(C)ccc2F)cc1
InChIInChI=1S/C18H20ClF/c1-4-13(3)14-6-8-15(9-7-14)18(19)16-11-12(2)5-10-17(16)20/h5-11,13,18H,4H2,1-3H3
InChIKeyNDBUJGKGLNIYPI-UHFFFAOYSA-N
MW290.81 g/mol
LogP5.98
Rot. Bonds4

About 2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene

2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene (PubChem CID 63429958) has the molecular formula C18H20ClF and a molecular weight of 290.81 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene
PubChem CID63429958
Molecular FormulaC18H20ClF
Molecular Weight290.81 g/mol
Exact Mass290.12
IUPAC Name2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene
SMILESCCC(C)c1ccc(C(Cl)c2cc(C)ccc2F)cc1
InChIInChI=1S/C18H20ClF/c1-4-13(3)14-6-8-15(9-7-14)18(19)16-11-12(2)5-10-17(16)20/h5-11,13,18H,4H2,1-3H3
InChIKeyNDBUJGKGLNIYPI-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.81
LogP ≤ 55.98
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

1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene
CID 81112235
1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene
CID 63430296
1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene
CID 63430545
2-bromo-4-[chloro-(2-fluoro-5-methylphenyl)methyl]-1-ethoxybenzene
CID 104661476
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
1-butan-2-yl-2-fluoro-4-methylbenzene;ethane
CID 165138554
2-chloro-4-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1-fluorobenzene
CID 82879816
4-[(2S)-butan-2-yl]-N-(2-fluoro-5-methylphenyl)benzenesulfonamide
CID 8523559
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene
CID 81284211
(1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171204039
1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene
CID 115482844

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene?
The IUPAC name of 2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene (CID 63429958) is 2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene is CCC(C)c1ccc(C(Cl)c2cc(C)ccc2F)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene?
The InChIKey is NDBUJGKGLNIYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF/c1-4-13(3)14-6-8-15(9-7-14)18(19)16-11-12(2)5-10-17(16)20/h5-11,13,18H,4H2,1-3H3.
What are the key properties of 2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene?
2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene has a molecular weight of 290.81 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene is sourced from PubChem (CID 63429958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).