1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene

C10H8ClF5 — CID 61086137

IUPAC1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene
SMILESCc1ccc(C(Cl)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C10H8ClF5/c1-6-2-4-7(5-3-6)8(11)9(12,13)10(14,15)16/h2-5,8H,1H3
InChIKeyFTLQUADNWQKJNN-UHFFFAOYSA-N
MW258.62 g/mol
LogP4.47
Rot. Bonds2

About 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene

1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene (PubChem CID 61086137) has the molecular formula C10H8ClF5 and a molecular weight of 258.62 g/mol. Its IUPAC name is 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene
PubChem CID61086137
Molecular FormulaC10H8ClF5
Molecular Weight258.62 g/mol
Exact Mass258.02
IUPAC Name1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene
SMILESCc1ccc(C(Cl)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C10H8ClF5/c1-6-2-4-7(5-3-6)8(11)9(12,13)10(14,15)16/h2-5,8H,1H3
InChIKeyFTLQUADNWQKJNN-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.62
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene?
The IUPAC name of 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene (CID 61086137) is 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene?
The canonical SMILES for 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene is Cc1ccc(C(Cl)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene?
The InChIKey is FTLQUADNWQKJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF5/c1-6-2-4-7(5-3-6)8(11)9(12,13)10(14,15)16/h2-5,8H,1H3.
What are the key properties of 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene?
1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene has a molecular weight of 258.62 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene is sourced from PubChem (CID 61086137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).