4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene

C17H17Cl2FO — CID 79446584

IUPAC4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(CC(CCl)(CCl)c2ccccc2)cc1F
InChIInChI=1S/C17H17Cl2FO/c1-21-16-8-7-13(9-15(16)20)10-17(11-18,12-19)14-5-3-2-4-6-14/h2-9H,10-12H2,1H3
InChIKeyZMSSJPGUQDKAOP-UHFFFAOYSA-N
MW327.23 g/mol
LogP4.79
Rot. Bonds6

About 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene

4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene (PubChem CID 79446584) has the molecular formula C17H17Cl2FO and a molecular weight of 327.23 g/mol. Its IUPAC name is 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene
PubChem CID79446584
Molecular FormulaC17H17Cl2FO
Molecular Weight327.23 g/mol
Exact Mass326.06
IUPAC Name4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(CC(CCl)(CCl)c2ccccc2)cc1F
InChIInChI=1S/C17H17Cl2FO/c1-21-16-8-7-13(9-15(16)20)10-17(11-18,12-19)14-5-3-2-4-6-14/h2-9H,10-12H2,1H3
InChIKeyZMSSJPGUQDKAOP-UHFFFAOYSA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenylbutan-1-ol
CID 66059563
4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol
CID 116696364
4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene
CID 79447242
1-(3-fluoro-4-methoxyphenyl)-2-phenylpentan-2-ol
CID 65146578
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene
CID 79447677
2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine
CID 79008622
1-(3-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)propan-2-amine
CID 62621995
4-(3-chloro-2-phenylpropyl)-2-fluoro-1-methoxybenzene
CID 66033669
2-fluoro-1-methoxy-4-(phenoxymethyl)benzene
CID 60627904
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylphenyl)propan-2-ol
CID 65144733
2-(4-ethylphenyl)-1-(3-fluoro-4-methoxyphenyl)propan-2-ol
CID 65147032
2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene
CID 66049589

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene?
The IUPAC name of 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene (CID 79446584) is 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene.
What is the SMILES notation for 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene?
The canonical SMILES for 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene is COc1ccc(CC(CCl)(CCl)c2ccccc2)cc1F.
What is the InChIKey of 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene?
The InChIKey is ZMSSJPGUQDKAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FO/c1-21-16-8-7-13(9-15(16)20)10-17(11-18,12-19)14-5-3-2-4-6-14/h2-9H,10-12H2,1H3.
What are the key properties of 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene?
4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene has a molecular weight of 327.23 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene is sourced from PubChem (CID 79446584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).