4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene

C11H13ClF2 — CID 134627557

IUPAC4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene
SMILESCc1ccc(CCCCl)cc1C(F)F
InChIInChI=1S/C11H13ClF2/c1-8-4-5-9(3-2-6-12)7-10(8)11(13)14/h4-5,7,11H,2-3,6H2,1H3
InChIKeyYFPQXBCZCLYLIA-UHFFFAOYSA-N
MW218.67 g/mol
LogP4.10
Rot. Bonds4

About 4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene

4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene (PubChem CID 134627557) has the molecular formula C11H13ClF2 and a molecular weight of 218.67 g/mol. Its IUPAC name is 4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene.

Molecular Properties

Compound Name4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene
PubChem CID134627557
Molecular FormulaC11H13ClF2
Molecular Weight218.67 g/mol
Exact Mass218.07
IUPAC Name4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene
SMILESCc1ccc(CCCCl)cc1C(F)F
InChIInChI=1S/C11H13ClF2/c1-8-4-5-9(3-2-6-12)7-10(8)11(13)14/h4-5,7,11H,2-3,6H2,1H3
InChIKeyYFPQXBCZCLYLIA-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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Related Compounds

5-(3-chloropropyl)-2-methylbenzenethiol
CID 131050739
2-bromo-4-(3-chloropropyl)-1-methylbenzene
CID 53416639
2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene
CID 83939152
4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene
CID 134628649
(1R)-1-[2-amino-4-(3-chloropropyl)phenyl]ethanol
CID 67672985
1-(3-chloropropyl)-3-(difluoromethyl)-5-methylbenzene
CID 134621921
4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643
1-(3-chloropropyl)-4-methylbenzene
CID 12932085
4-(3-chloropropyl)-2-(difluoromethoxy)phenol
CID 118807022
1-bromo-4-(3-chloropropyl)-2-(difluoromethoxy)benzene
CID 134619284
2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene
CID 131625677
1-butan-2-yl-4-(3-chloropropyl)benzene
CID 116926644

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene?
The IUPAC name of 4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene (CID 134627557) is 4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene.
What is the SMILES notation for 4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene?
The canonical SMILES for 4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene is Cc1ccc(CCCCl)cc1C(F)F.
What is the InChIKey of 4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene?
The InChIKey is YFPQXBCZCLYLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2/c1-8-4-5-9(3-2-6-12)7-10(8)11(13)14/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of 4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene?
4-(3-chloropropyl)-2-(difluoromethyl)-1-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 4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene is sourced from PubChem (CID 134627557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).