1,3-dichloro-4-fluoro-2-methylbenzene

C7H5Cl2F — CID 11830014

IUPAC1,3-dichloro-4-fluoro-2-methylbenzene
SMILESCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C7H5Cl2F/c1-4-5(8)2-3-6(10)7(4)9/h2-3H,1H3
InChIKeyQWZDJNUGWOAOHQ-UHFFFAOYSA-N
MW179.02 g/mol
LogP3.44
Rot. Bonds

About 1,3-dichloro-4-fluoro-2-methylbenzene

1,3-dichloro-4-fluoro-2-methylbenzene (PubChem CID 11830014) has the molecular formula C7H5Cl2F and a molecular weight of 179.02 g/mol. Its IUPAC name is 1,3-dichloro-4-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1,3-dichloro-4-fluoro-2-methylbenzene
PubChem CID11830014
Molecular FormulaC7H5Cl2F
Molecular Weight179.02 g/mol
Exact Mass177.98
IUPAC Name1,3-dichloro-4-fluoro-2-methylbenzene
SMILESCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C7H5Cl2F/c1-4-5(8)2-3-6(10)7(4)9/h2-3H,1H3
InChIKeyQWZDJNUGWOAOHQ-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.02
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-fluoro-2-methylphenyl)phosphane
CID 178005191
(3-chloro-4-fluoro-2-methylphenyl)methanamine
CID 84766568
3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene
CID 130776741
(3-chloro-6-fluoro-2-methylphenyl)methanol
CID 84766744
1-(3-chloro-6-fluoro-2-methylphenyl)ethanone
CID 84770201
2-bromo-1,3-dichloro-4-fluorobenzene
CID 19779824
1-(3-chloro-6-fluoro-2-methylphenyl)-N-methylmethanamine
CID 84770592
2-(3-chloro-4-fluoro-2-methylphenyl)ethanesulfonyl chloride
CID 84809280
1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene
CID 131213999
1-chloro-2-(difluoromethyl)-4-fluoro-3-methylbenzene
CID 130863176
3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline
CID 43545032
2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene
CID 54578784

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-4-fluoro-2-methylbenzene?
The IUPAC name of 1,3-dichloro-4-fluoro-2-methylbenzene (CID 11830014) is 1,3-dichloro-4-fluoro-2-methylbenzene.
What is the SMILES notation for 1,3-dichloro-4-fluoro-2-methylbenzene?
The canonical SMILES for 1,3-dichloro-4-fluoro-2-methylbenzene is Cc1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1,3-dichloro-4-fluoro-2-methylbenzene?
The InChIKey is QWZDJNUGWOAOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2F/c1-4-5(8)2-3-6(10)7(4)9/h2-3H,1H3.
What are the key properties of 1,3-dichloro-4-fluoro-2-methylbenzene?
1,3-dichloro-4-fluoro-2-methylbenzene has a molecular weight of 179.02 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-4-fluoro-2-methylbenzene is sourced from PubChem (CID 11830014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).