1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene

C17H18ClF — CID 66034591

IUPAC1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene
SMILESCc1ccccc1CC(CCl)Cc1ccc(F)cc1
InChIInChI=1S/C17H18ClF/c1-13-4-2-3-5-16(13)11-15(12-18)10-14-6-8-17(19)9-7-14/h2-9,15H,10-12H2,1H3
InChIKeyMZFBDHUEBVIWBC-UHFFFAOYSA-N
MW276.78 g/mol
LogP4.77
Rot. Bonds5

About 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene

1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene (PubChem CID 66034591) has the molecular formula C17H18ClF and a molecular weight of 276.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene
PubChem CID66034591
Molecular FormulaC17H18ClF
Molecular Weight276.78 g/mol
Exact Mass276.11
IUPAC Name1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene
SMILESCc1ccccc1CC(CCl)Cc1ccc(F)cc1
InChIInChI=1S/C17H18ClF/c1-13-4-2-3-5-16(13)11-15(12-18)10-14-6-8-17(19)9-7-14/h2-9,15H,10-12H2,1H3
InChIKeyMZFBDHUEBVIWBC-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 54.77
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-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methoxybenzene
CID 66033709
1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene
CID 107310776
1-chloro-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049897
3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]thiophene
CID 66049250
1-chloro-3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66048137
1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049032
2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376010
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene
CID 105410889
2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene
CID 66035029
3-(4-methylphenyl)-2-[(2-methylphenyl)methyl]propan-1-amine
CID 62504004
1-(2-benzyl-3-chloropropyl)-2,3-difluorobenzene
CID 66036753
2-[(4-ethylphenyl)methyl]-3-(2-methylphenyl)propan-1-amine
CID 63496886

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene (CID 66034591) is 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene is Cc1ccccc1CC(CCl)Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene?
The InChIKey is MZFBDHUEBVIWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF/c1-13-4-2-3-5-16(13)11-15(12-18)10-14-6-8-17(19)9-7-14/h2-9,15H,10-12H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene?
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene has a molecular weight of 276.78 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene is sourced from PubChem (CID 66034591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).