1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene

C17H16Cl2F2 — CID 79444033

IUPAC1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene
SMILESCc1cccc(C(CCl)(CCl)Cc2cccc(F)c2F)c1
InChIInChI=1S/C17H16Cl2F2/c1-12-4-2-6-14(8-12)17(10-18,11-19)9-13-5-3-7-15(20)16(13)21/h2-8H,9-11H2,1H3
InChIKeyANVQBLWSEZYNEM-UHFFFAOYSA-N
MW329.22 g/mol
LogP5.23
Rot. Bonds5

About 1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene

1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene (PubChem CID 79444033) has the molecular formula C17H16Cl2F2 and a molecular weight of 329.22 g/mol. Its IUPAC name is 1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene
PubChem CID79444033
Molecular FormulaC17H16Cl2F2
Molecular Weight329.22 g/mol
Exact Mass328.06
IUPAC Name1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene
SMILESCc1cccc(C(CCl)(CCl)Cc2cccc(F)c2F)c1
InChIInChI=1S/C17H16Cl2F2/c1-12-4-2-6-14(8-12)17(10-18,11-19)9-13-5-3-7-15(20)16(13)21/h2-8H,9-11H2,1H3
InChIKeyANVQBLWSEZYNEM-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.22
LogP ≤ 55.23
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-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
CID 79453566
1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene
CID 79453481
2-chloro-1-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-3-fluorobenzene
CID 115984651
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene
CID 79453063
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-3-methylbenzene
CID 79453748
2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376123
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene
CID 102864006
2-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,4-dimethylbenzene
CID 79447240
1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene
CID 79455962
2-[(4-bromo-2-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79444863
1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene
CID 114350011
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
CID 79444930

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene?
The IUPAC name of 1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene (CID 79444033) is 1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene is Cc1cccc(C(CCl)(CCl)Cc2cccc(F)c2F)c1.
What is the InChIKey of 1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene?
The InChIKey is ANVQBLWSEZYNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2F2/c1-12-4-2-6-14(8-12)17(10-18,11-19)9-13-5-3-7-15(20)16(13)21/h2-8H,9-11H2,1H3.
What are the key properties of 1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene?
1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene has a molecular weight of 329.22 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene is sourced from PubChem (CID 79444033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).