3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one

C10H7ClF3IO2 — CID 134638540

IUPAC3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCCl)c1cc(OC(F)(F)F)ccc1I
InChIInChI=1S/C10H7ClF3IO2/c11-4-3-9(16)7-5-6(1-2-8(7)15)17-10(12,13)14/h1-2,5H,3-4H2
InChIKeyKGKPZJSDHFXSJZ-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.00
Rot. Bonds4

About 3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one

3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134638540) has the molecular formula C10H7ClF3IO2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134638540
Molecular FormulaC10H7ClF3IO2
Molecular Weight378.52 g/mol
Exact Mass377.91
IUPAC Name3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCCl)c1cc(OC(F)(F)F)ccc1I
InChIInChI=1S/C10H7ClF3IO2/c11-4-3-9(16)7-5-6(1-2-8(7)15)17-10(12,13)14/h1-2,5H,3-4H2
InChIKeyKGKPZJSDHFXSJZ-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-1-(2-iodo-5-methoxyphenyl)propan-1-one
CID 134638580
3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625807
2-chloro-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethanone
CID 170998248
3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one
CID 134625517
3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625193
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171028846
3-chloro-1-[3-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134626110
1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one
CID 83988078
3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134626100
3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624915
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
2-hydroxy-5-(trifluoromethoxy)benzoyl chloride
CID 134639003

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one (CID 134638540) is 3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCCl)c1cc(OC(F)(F)F)ccc1I.
What is the InChIKey of 3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is KGKPZJSDHFXSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3IO2/c11-4-3-9(16)7-5-6(1-2-8(7)15)17-10(12,13)14/h1-2,5H,3-4H2.
What are the key properties of 3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one?
3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 378.52 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134638540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).