1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene

C17H17ClF2 — CID 63430545

IUPAC1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene
SMILESCCC(C)c1ccc(C(Cl)c2cccc(F)c2F)cc1
InChIInChI=1S/C17H17ClF2/c1-3-11(2)12-7-9-13(10-8-12)16(18)14-5-4-6-15(19)17(14)20/h4-11,16H,3H2,1-2H3
InChIKeyCQGMBXPCQCSXQU-UHFFFAOYSA-N
MW294.77 g/mol
LogP5.81
Rot. Bonds4

About 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene

1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene (PubChem CID 63430545) has the molecular formula C17H17ClF2 and a molecular weight of 294.77 g/mol. Its IUPAC name is 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene
PubChem CID63430545
Molecular FormulaC17H17ClF2
Molecular Weight294.77 g/mol
Exact Mass294.10
IUPAC Name1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene
SMILESCCC(C)c1ccc(C(Cl)c2cccc(F)c2F)cc1
InChIInChI=1S/C17H17ClF2/c1-3-11(2)12-7-9-13(10-8-12)16(18)14-5-4-6-15(19)17(14)20/h4-11,16H,3H2,1-2H3
InChIKeyCQGMBXPCQCSXQU-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

(4-butan-2-ylphenyl)-(2,3-difluorophenyl)methanamine
CID 62648688
1-[chloro-(4-ethoxyphenyl)methyl]-2,3-difluorobenzene
CID 62661101
1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene
CID 63430296
2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene
CID 63429958
5-[chloro-(2,3-difluorophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65297096
1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine
CID 81454136
1-butan-2-yl-4-fluorobenzene
CID 11829648
1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene
CID 139403065
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 63438382
1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene
CID 63430622
2-butan-2-yl-1,3-difluorobenzene
CID 56605716
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene?
The IUPAC name of 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene (CID 63430545) is 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene is CCC(C)c1ccc(C(Cl)c2cccc(F)c2F)cc1.
What is the InChIKey of 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene?
The InChIKey is CQGMBXPCQCSXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2/c1-3-11(2)12-7-9-13(10-8-12)16(18)14-5-4-6-15(19)17(14)20/h4-11,16H,3H2,1-2H3.
What are the key properties of 1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene?
1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-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]-2,3-difluorobenzene is sourced from PubChem (CID 63430545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).