3-(chloromethyl)-1,2,4,5-tetrafluorobenzene

C7H3ClF4 — CID 2782588

IUPAC3-(chloromethyl)-1,2,4,5-tetrafluorobenzene
SMILESFc1cc(F)c(F)c(CCl)c1F
InChIInChI=1S/C7H3ClF4/c8-2-3-6(11)4(9)1-5(10)7(3)12/h1H,2H2
InChIKeyNHCWIDIVEAKSAO-UHFFFAOYSA-N
MW198.55 g/mol
LogP2.98
Rot. Bonds1

About 3-(chloromethyl)-1,2,4,5-tetrafluorobenzene

3-(chloromethyl)-1,2,4,5-tetrafluorobenzene (PubChem CID 2782588) has the molecular formula C7H3ClF4 and a molecular weight of 198.55 g/mol. Its IUPAC name is 3-(chloromethyl)-1,2,4,5-tetrafluorobenzene.

Molecular Properties

Compound Name3-(chloromethyl)-1,2,4,5-tetrafluorobenzene
PubChem CID2782588
Molecular FormulaC7H3ClF4
Molecular Weight198.55 g/mol
Exact Mass197.99
IUPAC Name3-(chloromethyl)-1,2,4,5-tetrafluorobenzene
SMILESFc1cc(F)c(F)c(CCl)c1F
InChIInChI=1S/C7H3ClF4/c8-2-3-6(11)4(9)1-5(10)7(3)12/h1H,2H2
InChIKeyNHCWIDIVEAKSAO-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.55
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1,2,4,5-tetrafluorobenzene?
The IUPAC name of 3-(chloromethyl)-1,2,4,5-tetrafluorobenzene (CID 2782588) is 3-(chloromethyl)-1,2,4,5-tetrafluorobenzene.
What is the SMILES notation for 3-(chloromethyl)-1,2,4,5-tetrafluorobenzene?
The canonical SMILES for 3-(chloromethyl)-1,2,4,5-tetrafluorobenzene is Fc1cc(F)c(F)c(CCl)c1F.
What is the InChIKey of 3-(chloromethyl)-1,2,4,5-tetrafluorobenzene?
The InChIKey is NHCWIDIVEAKSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF4/c8-2-3-6(11)4(9)1-5(10)7(3)12/h1H,2H2.
What are the key properties of 3-(chloromethyl)-1,2,4,5-tetrafluorobenzene?
3-(chloromethyl)-1,2,4,5-tetrafluorobenzene has a molecular weight of 198.55 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1,2,4,5-tetrafluorobenzene is sourced from PubChem (CID 2782588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).