3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one

C10H7ClF3IO — CID 134638127

IUPAC3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCCl)c1ccc(I)c(C(F)(F)F)c1
InChIInChI=1S/C10H7ClF3IO/c11-4-3-9(16)6-1-2-8(15)7(5-6)10(12,13)14/h1-2,5H,3-4H2
InChIKeyMDSMBKMANBGCJA-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.12
Rot. Bonds3

About 3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one

3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 134638127) has the molecular formula C10H7ClF3IO and a molecular weight of 362.52 g/mol. Its IUPAC name is 3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID134638127
Molecular FormulaC10H7ClF3IO
Molecular Weight362.52 g/mol
Exact Mass361.92
IUPAC Name3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCCl)c1ccc(I)c(C(F)(F)F)c1
InChIInChI=1S/C10H7ClF3IO/c11-4-3-9(16)6-1-2-8(15)7(5-6)10(12,13)14/h1-2,5H,3-4H2
InChIKeyMDSMBKMANBGCJA-UHFFFAOYSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 122235395
3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230
1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
CID 22137994
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
4-(3-chloropropanoyl)-2-iodobenzaldehyde
CID 118812658
2-[5-(3-chloropropanoyl)-2-iodophenyl]-2-hydroxyacetic acid
CID 135740900
5-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 146008489
3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134638540
3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134626215
2-amino-1-[3-iodo-4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 122235413
1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641527
1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 134615533

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one (CID 134638127) is 3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one is O=C(CCCl)c1ccc(I)c(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is MDSMBKMANBGCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3IO/c11-4-3-9(16)6-1-2-8(15)7(5-6)10(12,13)14/h1-2,5H,3-4H2.
What are the key properties of 3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one?
3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 362.52 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134638127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).