1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene

C16H14Cl3F — CID 107310776

IUPAC1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene
SMILESFc1ccc(CC(CCl)Cc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H14Cl3F/c17-10-12(8-11-4-6-14(20)7-5-11)9-13-2-1-3-15(18)16(13)19/h1-7,12H,8-10H2
InChIKeyAMXPKSGXPAKURM-UHFFFAOYSA-N
MW331.65 g/mol
LogP5.77
Rot. Bonds5

About 1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene

1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene (PubChem CID 107310776) has the molecular formula C16H14Cl3F and a molecular weight of 331.65 g/mol. Its IUPAC name is 1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene
PubChem CID107310776
Molecular FormulaC16H14Cl3F
Molecular Weight331.65 g/mol
Exact Mass330.01
IUPAC Name1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene
SMILESFc1ccc(CC(CCl)Cc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H14Cl3F/c17-10-12(8-11-4-6-14(20)7-5-11)9-13-2-1-3-15(18)16(13)19/h1-7,12H,8-10H2
InChIKeyAMXPKSGXPAKURM-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.65
LogP ≤ 55.77
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-methylbenzene
CID 66034591
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methoxybenzene
CID 66033709
2-[(4-chlorophenyl)methyl]-3-(2,3-dichlorophenyl)propan-1-amine
CID 107309618
N-[(2,3-dichlorophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 63462744
2-benzyl-3-(2,3-dichlorophenyl)propan-1-amine
CID 107309611
2-benzyl-3-(2,3-dichlorophenyl)propan-1-ol
CID 107310710
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene
CID 105410889
1-chloro-3-[2-(chloromethyl)-3-(2-chlorophenyl)propyl]-2-fluorobenzene
CID 102863748
2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene
CID 66035029
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene
CID 102621311
1-(2-benzyl-3-chloropropyl)-2,3-difluorobenzene
CID 66036753
2-[2-(chloromethyl)-3-(2-chlorophenyl)propyl]-1,4-difluorobenzene
CID 66048162

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene?
The IUPAC name of 1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene (CID 107310776) is 1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene.
What is the SMILES notation for 1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene?
The canonical SMILES for 1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene is Fc1ccc(CC(CCl)Cc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene?
The InChIKey is AMXPKSGXPAKURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3F/c17-10-12(8-11-4-6-14(20)7-5-11)9-13-2-1-3-15(18)16(13)19/h1-7,12H,8-10H2.
What are the key properties of 1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene?
1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene has a molecular weight of 331.65 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene is sourced from PubChem (CID 107310776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).