(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide

C16H10ClF3INO — CID 18809046

IUPAC(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)Nc1ccc(I)cc1
InChIInChI=1S/C16H10ClF3INO/c17-14-7-2-11(16(18,19)20)9-10(14)1-8-15(23)22-13-5-3-12(21)4-6-13/h1-9H,(H,22,23)/b8-1+
InChIKeyRJMRLHQTYHFHLK-UNXLUWIOSA-N
MW451.61 g/mol
LogP5.62
Rot. Bonds3

About (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide (PubChem CID 18809046) has the molecular formula C16H10ClF3INO and a molecular weight of 451.61 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide
PubChem CID18809046
Molecular FormulaC16H10ClF3INO
Molecular Weight451.61 g/mol
Exact Mass450.94
IUPAC Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)Nc1ccc(I)cc1
InChIInChI=1S/C16H10ClF3INO/c17-14-7-2-11(16(18,19)20)9-10(14)1-8-15(23)22-13-5-3-12(21)4-6-13/h1-9H,(H,22,23)/b8-1+
InChIKeyRJMRLHQTYHFHLK-UNXLUWIOSA-N
XLogP5.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 18809032
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 76884317
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 33257278
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 75982125
2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate
CID 76870565
2-[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
CID 34753991
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863115
N-(3-acetamido-4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 103598616
(E)-3-(4-chlorophenyl)-N-(4-iodophenyl)prop-2-enamide
CID 1179042
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684287
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide
CID 75362300

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide (CID 18809046) is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide is O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)Nc1ccc(I)cc1.
What is the InChIKey of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide?
The InChIKey is RJMRLHQTYHFHLK-UNXLUWIOSA-N. The full InChI is InChI=1S/C16H10ClF3INO/c17-14-7-2-11(16(18,19)20)9-10(14)1-8-15(23)22-13-5-3-12(21)4-6-13/h1-9H,(H,22,23)/b8-1+.
What are the key properties of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide?
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide has a molecular weight of 451.61 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide is sourced from PubChem (CID 18809046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).