1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene

C11H11ClF3IO — CID 11314953

IUPAC1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene
SMILESFC(F)(F)Cc1ccc(Cl)c(OCCCI)c1
InChIInChI=1S/C11H11ClF3IO/c12-9-3-2-8(7-11(13,14)15)6-10(9)17-5-1-4-16/h2-3,6H,1,4-5,7H2
InChIKeyRNJVMFSUNSKPRE-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.65
Rot. Bonds5

About 1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene

1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene (PubChem CID 11314953) has the molecular formula C11H11ClF3IO and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene
PubChem CID11314953
Molecular FormulaC11H11ClF3IO
Molecular Weight378.56 g/mol
Exact Mass377.95
IUPAC Name1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene
SMILESFC(F)(F)Cc1ccc(Cl)c(OCCCI)c1
InChIInChI=1S/C11H11ClF3IO/c12-9-3-2-8(7-11(13,14)15)6-10(9)17-5-1-4-16/h2-3,6H,1,4-5,7H2
InChIKeyRNJVMFSUNSKPRE-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene?
The IUPAC name of 1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene (CID 11314953) is 1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene.
What is the SMILES notation for 1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene?
The canonical SMILES for 1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene is FC(F)(F)Cc1ccc(Cl)c(OCCCI)c1.
What is the InChIKey of 1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene?
The InChIKey is RNJVMFSUNSKPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3IO/c12-9-3-2-8(7-11(13,14)15)6-10(9)17-5-1-4-16/h2-3,6H,1,4-5,7H2.
What are the key properties of 1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene?
1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene has a molecular weight of 378.56 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene is sourced from PubChem (CID 11314953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).