1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene

C9H10ClF — CID 130837762

IUPAC1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene
SMILESCc1ccc(CCl)c(F)c1C
InChIInChI=1S/C9H10ClF/c1-6-3-4-8(5-10)9(11)7(6)2/h3-4H,5H2,1-2H3
InChIKeySETYVIOUSVDHJS-UHFFFAOYSA-N
MW172.63 g/mol
LogP3.18
Rot. Bonds1

About 1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene

1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene (PubChem CID 130837762) has the molecular formula C9H10ClF and a molecular weight of 172.63 g/mol. Its IUPAC name is 1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene
PubChem CID130837762
Molecular FormulaC9H10ClF
Molecular Weight172.63 g/mol
Exact Mass172.05
IUPAC Name1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene
SMILESCc1ccc(CCl)c(F)c1C
InChIInChI=1S/C9H10ClF/c1-6-3-4-8(5-10)9(11)7(6)2/h3-4H,5H2,1-2H3
InChIKeySETYVIOUSVDHJS-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.63
LogP ≤ 53.18
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-(chloromethyl)-3-fluoro-2,4-dimethylbenzene
CID 67280015
4-(chloromethyl)-3-fluoro-2-methylbenzoic acid
CID 165441855
1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
CID 130999829
azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene
CID 68825933
1-[2-[3-chloro-4-[2-(2-chloro-3-fluoro-4-methylphenyl)ethyl]-2-fluorophenyl]ethyl]-2,3-difluoro-4-methylbenzene
CID 167020385
1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene
CID 130925257
1-(chloromethyl)-3-fluoro-2-methylbenzene
CID 53403085
1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene
CID 121234690
1-(chloromethyl)-2-fluoro-3,4-diiodobenzene
CID 130882439
1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol
CID 70291000
azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene
CID 66778817
7-(chloromethyl)-8-fluoro-3-methyl-1H-quinolin-2-one
CID 168856762

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene?
The IUPAC name of 1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene (CID 130837762) is 1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene.
What is the SMILES notation for 1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene?
The canonical SMILES for 1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene is Cc1ccc(CCl)c(F)c1C.
What is the InChIKey of 1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene?
The InChIKey is SETYVIOUSVDHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF/c1-6-3-4-8(5-10)9(11)7(6)2/h3-4H,5H2,1-2H3.
What are the key properties of 1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene?
1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene has a molecular weight of 172.63 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene is sourced from PubChem (CID 130837762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).