(E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid

C18H14F3NO3 — CID 155125622

IUPAC(E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid
SMILESCN(C(=O)c1cccc(C(F)(F)F)c1)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C18H14F3NO3/c1-22(15-7-2-4-12(10-15)8-9-16(23)24)17(25)13-5-3-6-14(11-13)18(19,20)21/h2-11H,1H3,(H,23,24)/b9-8+
InChIKeyRBVMKKALYNXQKP-CMDGGOBGSA-N
MW349.31 g/mol
LogP4.08
Rot. Bonds4

About (E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 155125622) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is (E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid
PubChem CID155125622
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name(E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid
SMILESCN(C(=O)c1cccc(C(F)(F)F)c1)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C18H14F3NO3/c1-22(15-7-2-4-12(10-15)8-9-16(23)24)17(25)13-5-3-6-14(11-13)18(19,20)21/h2-11H,1H3,(H,23,24)/b9-8+
InChIKeyRBVMKKALYNXQKP-CMDGGOBGSA-N
XLogP4.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907328
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
3,5-dichloro-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1475846
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066
(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 1479406
3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76927609
3-(2-hydroxypropan-2-yl)-N-methyl-N-phenylbenzamide
CID 110486139
3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9303701
(Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 67946359
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid (CID 155125622) is (E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid is CN(C(=O)c1cccc(C(F)(F)F)c1)c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is RBVMKKALYNXQKP-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-22(15-7-2-4-12(10-15)8-9-16(23)24)17(25)13-5-3-6-14(11-13)18(19,20)21/h2-11H,1H3,(H,23,24)/b9-8+.
What are the key properties of (E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 349.31 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155125622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).