1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene

C11H13ClF2 — CID 134621921

IUPAC1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene
SMILESCc1cc(CCCCl)cc(C(F)F)c1
InChIInChI=1S/C11H13ClF2/c1-8-5-9(3-2-4-12)7-10(6-8)11(13)14/h5-7,11H,2-4H2,1H3
InChIKeyXWCCSTXCRYYXTP-UHFFFAOYSA-N
MW218.67 g/mol
LogP4.10
Rot. Bonds4

About 1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene

1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene (PubChem CID 134621921) has the molecular formula C11H13ClF2 and a molecular weight of 218.67 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene
PubChem CID134621921
Molecular FormulaC11H13ClF2
Molecular Weight218.67 g/mol
Exact Mass218.07
IUPAC Name1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene
SMILESCc1cc(CCCCl)cc(C(F)F)c1
InChIInChI=1S/C11H13ClF2/c1-8-5-9(3-2-4-12)7-10(6-8)11(13)14/h5-7,11H,2-4H2,1H3
InChIKeyXWCCSTXCRYYXTP-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.67
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene?
The IUPAC name of 1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene (CID 134621921) is 1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene.
What is the SMILES notation for 1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene?
The canonical SMILES for 1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene is Cc1cc(CCCCl)cc(C(F)F)c1.
What is the InChIKey of 1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene?
The InChIKey is XWCCSTXCRYYXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2/c1-8-5-9(3-2-4-12)7-10(6-8)11(13)14/h5-7,11H,2-4H2,1H3.
What are the key properties of 1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene?
1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene has a molecular weight of 218.67 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene is sourced from PubChem (CID 134621921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).