2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride

C9H8ClF3INO — CID 122235395

IUPAC2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
SMILESCl.NCC(=O)c1ccc(I)c(C(F)(F)F)c1
InChIInChI=1S/C9H7F3INO.ClH/c10-9(11,12)6-3-5(8(15)4-14)1-2-7(6)13;/h1-3H,4,14H2;1H
InChIKeyFXNBGVOPBNSYBG-UHFFFAOYSA-N
MW365.52 g/mol
LogP2.87
Rot. Bonds2

About 2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride

2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride (PubChem CID 122235395) has the molecular formula C9H8ClF3INO and a molecular weight of 365.52 g/mol. Its IUPAC name is 2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
PubChem CID122235395
Molecular FormulaC9H8ClF3INO
Molecular Weight365.52 g/mol
Exact Mass364.93
IUPAC Name2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
SMILESCl.NCC(=O)c1ccc(I)c(C(F)(F)F)c1
InChIInChI=1S/C9H7F3INO.ClH/c10-9(11,12)6-3-5(8(15)4-14)1-2-7(6)13;/h1-3H,4,14H2;1H
InChIKeyFXNBGVOPBNSYBG-UHFFFAOYSA-N
XLogP2.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[3-iodo-4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 122235413
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 66649987
3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one
CID 134638127
N'-hydroxy-4-iodo-3-(trifluoromethyl)benzenecarboximidamide
CID 154660722
[4-iodo-3-(trifluoromethyl)phenyl]methanamine
CID 53414331
1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
CID 22137994
3,4-bis(trifluoromethyl)benzamide;hydrochloride
CID 174566583
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
2-amino-1-(3-tert-butyl-4-methoxyphenyl)ethanone
CID 82048891
2-amino-1-[4-hydroxy-2-(trifluoromethyl)phenyl]ethanone
CID 84684327
2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 117115583
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one
CID 107291094

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The IUPAC name of 2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride (CID 122235395) is 2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride is Cl.NCC(=O)c1ccc(I)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The InChIKey is FXNBGVOPBNSYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3INO.ClH/c10-9(11,12)6-3-5(8(15)4-14)1-2-7(6)13;/h1-3H,4,14H2;1H.
What are the key properties of 2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride?
2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride has a molecular weight of 365.52 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-iodo-3-(trifluoromethyl)phenyl]ethanone;hydrochloride is sourced from PubChem (CID 122235395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).