2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene

C8H7Cl2FO — CID 171005344

IUPAC2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene
SMILESCOc1cc(F)cc(CCl)c1Cl
InChIInChI=1S/C8H7Cl2FO/c1-12-7-3-6(11)2-5(4-9)8(7)10/h2-3H,4H2,1H3
InChIKeySYXYDXHQDDSTSA-UHFFFAOYSA-N
MW209.05 g/mol
LogP3.23
Rot. Bonds2

About 2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene

2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene (PubChem CID 171005344) has the molecular formula C8H7Cl2FO and a molecular weight of 209.05 g/mol. Its IUPAC name is 2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene
PubChem CID171005344
Molecular FormulaC8H7Cl2FO
Molecular Weight209.05 g/mol
Exact Mass207.99
IUPAC Name2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene
SMILESCOc1cc(F)cc(CCl)c1Cl
InChIInChI=1S/C8H7Cl2FO/c1-12-7-3-6(11)2-5(4-9)8(7)10/h2-3H,4H2,1H3
InChIKeySYXYDXHQDDSTSA-UHFFFAOYSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.05
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-5-fluoro-3-methoxyphenyl)-N-methoxymethanamine
CID 117313548
3-(2-chloro-5-fluoro-3-methoxyphenyl)propan-1-ol
CID 117311669
3-[(2-chloro-5-fluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 84802168
ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate
CID 171019605
2-chloro-5-fluoro-3-methoxybenzamide
CID 171005053
1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene
CID 82645011
2,3-bis(chloromethyl)-6,7-dimethoxynaphthalene
CID 139761498
1-(bromomethyl)-2,5-difluoro-3-methoxybenzene
CID 130936683
[1-(2-chloro-5-fluoro-3-methoxyphenyl)cyclopentyl]methanamine
CID 117397977
1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene
CID 171007479

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene?
The IUPAC name of 2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene (CID 171005344) is 2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene.
What is the SMILES notation for 2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene?
The canonical SMILES for 2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene is COc1cc(F)cc(CCl)c1Cl.
What is the InChIKey of 2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene?
The InChIKey is SYXYDXHQDDSTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2FO/c1-12-7-3-6(11)2-5(4-9)8(7)10/h2-3H,4H2,1H3.
What are the key properties of 2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene?
2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene has a molecular weight of 209.05 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(chloromethyl)-5-fluoro-3-methoxybenzene is sourced from PubChem (CID 171005344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).