1-(3-chloropropyl)-2,3,4-trifluorobenzene

C9H8ClF3 — CID 53433999

IUPAC1-(3-chloropropyl)-2,3,4-trifluorobenzene
SMILESFc1ccc(CCCCl)c(F)c1F
InChIInChI=1S/C9H8ClF3/c10-5-1-2-6-3-4-7(11)9(13)8(6)12/h3-4H,1-2,5H2
InChIKeyYBZIRMFOTPUYDH-UHFFFAOYSA-N
MW208.61 g/mol
LogP3.28
Rot. Bonds3

About 1-(3-chloropropyl)-2,3,4-trifluorobenzene

1-(3-chloropropyl)-2,3,4-trifluorobenzene (PubChem CID 53433999) has the molecular formula C9H8ClF3 and a molecular weight of 208.61 g/mol. Its IUPAC name is 1-(3-chloropropyl)-2,3,4-trifluorobenzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-2,3,4-trifluorobenzene
PubChem CID53433999
Molecular FormulaC9H8ClF3
Molecular Weight208.61 g/mol
Exact Mass208.03
IUPAC Name1-(3-chloropropyl)-2,3,4-trifluorobenzene
SMILESFc1ccc(CCCCl)c(F)c1F
InChIInChI=1S/C9H8ClF3/c10-5-1-2-6-3-4-7(11)9(13)8(6)12/h3-4H,1-2,5H2
InChIKeyYBZIRMFOTPUYDH-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.61
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-2,3,4-trifluorobenzene?
The IUPAC name of 1-(3-chloropropyl)-2,3,4-trifluorobenzene (CID 53433999) is 1-(3-chloropropyl)-2,3,4-trifluorobenzene.
What is the SMILES notation for 1-(3-chloropropyl)-2,3,4-trifluorobenzene?
The canonical SMILES for 1-(3-chloropropyl)-2,3,4-trifluorobenzene is Fc1ccc(CCCCl)c(F)c1F.
What is the InChIKey of 1-(3-chloropropyl)-2,3,4-trifluorobenzene?
The InChIKey is YBZIRMFOTPUYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3/c10-5-1-2-6-3-4-7(11)9(13)8(6)12/h3-4H,1-2,5H2.
What are the key properties of 1-(3-chloropropyl)-2,3,4-trifluorobenzene?
1-(3-chloropropyl)-2,3,4-trifluorobenzene has a molecular weight of 208.61 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-2,3,4-trifluorobenzene is sourced from PubChem (CID 53433999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).