1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene

C18H19ClF2 — CID 66260161

IUPAC1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene
SMILESCCC(C)(C)c1ccc(C(Cl)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H19ClF2/c1-4-18(2,3)13-7-5-12(6-8-13)17(19)15-10-9-14(20)11-16(15)21/h5-11,17H,4H2,1-3H3
InChIKeyKWKZBKMWWRHJKU-UHFFFAOYSA-N
MW308.80 g/mol
LogP5.98
Rot. Bonds4

About 1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene

1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene (PubChem CID 66260161) has the molecular formula C18H19ClF2 and a molecular weight of 308.80 g/mol. Its IUPAC name is 1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene
PubChem CID66260161
Molecular FormulaC18H19ClF2
Molecular Weight308.80 g/mol
Exact Mass308.11
IUPAC Name1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene
SMILESCCC(C)(C)c1ccc(C(Cl)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H19ClF2/c1-4-18(2,3)13-7-5-12(6-8-13)17(19)15-10-9-14(20)11-16(15)21/h5-11,17H,4H2,1-3H3
InChIKeyKWKZBKMWWRHJKU-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.80
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene
CID 66257841
1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene
CID 63430296
1-[chloro-(4-ethylphenyl)methyl]-4-(2-methylbutan-2-yl)benzene
CID 66259588
2-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4-dimethylbenzene
CID 66258234
(2-bromo-4-fluorophenyl)-[4-(2-methylbutan-2-yl)phenyl]methanol
CID 66257836
1-[chloro-(2,4-difluorophenyl)methyl]-2,4-difluorobenzene
CID 61086405
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene
CID 63431865
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63434008
4-chloro-1-[chloro-(4-fluorophenyl)methyl]-2-fluorobenzene
CID 55198108
1-(1-chloroethyl)-4-(2-methylbutan-2-yl)benzene
CID 66259205
(5-chloro-2-fluorophenyl)-[4-(2-methylbutan-2-yl)phenyl]methanamine
CID 66258008
2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63430007

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene?
The IUPAC name of 1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene (CID 66260161) is 1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene is CCC(C)(C)c1ccc(C(Cl)c2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene?
The InChIKey is KWKZBKMWWRHJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2/c1-4-18(2,3)13-7-5-12(6-8-13)17(19)15-10-9-14(20)11-16(15)21/h5-11,17H,4H2,1-3H3.
What are the key properties of 1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene?
1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene has a molecular weight of 308.80 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 1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene is sourced from PubChem (CID 66260161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).