2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene

C18H20ClF — CID 79437417

IUPAC2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(CC(CCl)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H20ClF/c1-12-8-13(2)18(14(3)9-12)10-16(11-19)15-4-6-17(20)7-5-15/h4-9,16H,10-11H2,1-3H3
InChIKeyUDIUTESWVGBTLO-UHFFFAOYSA-N
MW290.81 g/mol
LogP5.32
Rot. Bonds4

About 2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene

2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene (PubChem CID 79437417) has the molecular formula C18H20ClF and a molecular weight of 290.81 g/mol. Its IUPAC name is 2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene
PubChem CID79437417
Molecular FormulaC18H20ClF
Molecular Weight290.81 g/mol
Exact Mass290.12
IUPAC Name2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(CC(CCl)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H20ClF/c1-12-8-13(2)18(14(3)9-12)10-16(11-19)15-4-6-17(20)7-5-15/h4-9,16H,10-11H2,1-3H3
InChIKeyUDIUTESWVGBTLO-UHFFFAOYSA-N
XLogP5.32
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 ≤ 55.32
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-fluorophenyl)-2-(2,4,6-trimethylphenyl)ethanamine
CID 62549310
2-[3-chloro-2-(3-chlorophenyl)propyl]-1,3,5-trimethylbenzene
CID 79432496
1-(4-fluorophenyl)-N-methyl-2-(2,4,6-trimethylphenyl)ethanamine
CID 62549311
1-(1-chlorododecan-2-yl)-4-fluorobenzene
CID 79437415
2-[bis(4-fluorophenyl)methyl]-1,3,5-trimethylbenzene
CID 102424992
1-(4-fluoro-3-methylphenyl)-2-(2,4,6-trimethylphenyl)ethanol
CID 63410710
3-bromo-5-[3-chloro-2-(4-fluorophenyl)propyl]pyridine
CID 113456105
3-(2-fluoro-4,6-dimethylphenyl)-N-methyl-2-phenylpropan-1-amine
CID 106882896
1-(2-chloro-4-fluorophenyl)-N-methyl-2-(2,4,6-trimethylphenyl)ethanamine
CID 63420241
3-bromo-2-[3-chloro-2-(4-fluorophenyl)propyl]thiophene
CID 79438641
2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene
CID 79434130
1-(5-fluoro-2-methylphenyl)-N-methyl-2-(2,4,6-trimethylphenyl)ethanamine
CID 63416549

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene (CID 79437417) is 2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene is Cc1cc(C)c(CC(CCl)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of 2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene?
The InChIKey is UDIUTESWVGBTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF/c1-12-8-13(2)18(14(3)9-12)10-16(11-19)15-4-6-17(20)7-5-15/h4-9,16H,10-11H2,1-3H3.
What are the key properties of 2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene?
2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene has a molecular weight of 290.81 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(4-fluorophenyl)propyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 79437417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).