1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene

C16H14ClF3 — CID 105410889

IUPAC1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene
SMILESFc1ccc(CC(CCl)Cc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H14ClF3/c17-10-13(5-11-1-3-14(18)4-2-11)6-12-7-15(19)9-16(20)8-12/h1-4,7-9,13H,5-6,10H2
InChIKeyIFXNCENIKYSGOU-UHFFFAOYSA-N
MW298.74 g/mol
LogP4.74
Rot. Bonds5

About 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene

1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene (PubChem CID 105410889) has the molecular formula C16H14ClF3 and a molecular weight of 298.74 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene
PubChem CID105410889
Molecular FormulaC16H14ClF3
Molecular Weight298.74 g/mol
Exact Mass298.07
IUPAC Name1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene
SMILESFc1ccc(CC(CCl)Cc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H14ClF3/c17-10-13(5-11-1-3-14(18)4-2-11)6-12-7-15(19)9-16(20)8-12/h1-4,7-9,13H,5-6,10H2
InChIKeyIFXNCENIKYSGOU-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.74
LogP ≤ 54.74
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-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene
CID 79711318
2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene
CID 66035029
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene
CID 66034591
2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene
CID 66035027
1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene
CID 107310776
1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene
CID 79711815
1-[2-(chloromethyl)-3-ethoxypropyl]-4-fluorobenzene
CID 103985110
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methoxybenzene
CID 66033709
3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene
CID 66035034
1-[2-(chloromethyl)octyl]-4-fluorobenzene
CID 66034373
5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1,3-diethylpyrazole
CID 66035478
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene
CID 102621311

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene?
The IUPAC name of 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene (CID 105410889) is 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene is Fc1ccc(CC(CCl)Cc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene?
The InChIKey is IFXNCENIKYSGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3/c17-10-13(5-11-1-3-14(18)4-2-11)6-12-7-15(19)9-16(20)8-12/h1-4,7-9,13H,5-6,10H2.
What are the key properties of 1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene?
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene has a molecular weight of 298.74 g/mol, XLogP of 4.74, 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]-3,5-difluorobenzene is sourced from PubChem (CID 105410889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).