1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene

C17H17ClF2 — CID 63430296

IUPAC1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene
SMILESCCC(C)c1ccc(C(Cl)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H17ClF2/c1-3-11(2)12-4-6-13(7-5-12)17(18)15-9-8-14(19)10-16(15)20/h4-11,17H,3H2,1-2H3
InChIKeyCABRBJVWZKGDNE-UHFFFAOYSA-N
MW294.77 g/mol
LogP5.81
Rot. Bonds4

About 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene

1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene (PubChem CID 63430296) has the molecular formula C17H17ClF2 and a molecular weight of 294.77 g/mol. Its IUPAC name is 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene
PubChem CID63430296
Molecular FormulaC17H17ClF2
Molecular Weight294.77 g/mol
Exact Mass294.10
IUPAC Name1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene
SMILESCCC(C)c1ccc(C(Cl)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H17ClF2/c1-3-11(2)12-4-6-13(7-5-12)17(18)15-9-8-14(19)10-16(15)20/h4-11,17H,3H2,1-2H3
InChIKeyCABRBJVWZKGDNE-UHFFFAOYSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.77
LogP ≤ 55.81
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-(4-butan-2-ylphenyl)-1-(2,4-difluorophenyl)-N-methylmethanamine
CID 43483072
1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene
CID 66260161
4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline
CID 43681088
2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene
CID 63429958
1-butan-2-yl-4-fluorobenzene
CID 11829648
1-[chloro-(2,4-difluorophenyl)methyl]-2,4-difluorobenzene
CID 61086405
1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene
CID 63430545
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63434008
4-chloro-1-[chloro-(4-fluorophenyl)methyl]-2-fluorobenzene
CID 55198108
(4-butan-2-ylphenyl)-(2-chloro-4-fluorophenyl)methanol
CID 63426189
4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene
CID 63430121
1-[chloro-(2,4-difluorophenyl)methyl]-2,3,4-trifluorobenzene
CID 79756723

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene?
The IUPAC name of 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene (CID 63430296) is 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene is CCC(C)c1ccc(C(Cl)c2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene?
The InChIKey is CABRBJVWZKGDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2/c1-3-11(2)12-4-6-13(7-5-12)17(18)15-9-8-14(19)10-16(15)20/h4-11,17H,3H2,1-2H3.
What are the key properties of 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene?
1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene has a molecular weight of 294.77 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene is sourced from PubChem (CID 63430296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).