(Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid

C13H13ClF3NO2 — CID 103230235

IUPAC(Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNc1c(Cl)cccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H13ClF3NO2/c1-2-8(12(19)20)6-7-18-11-9(13(15,16)17)4-3-5-10(11)14/h3-6,18H,2,7H2,1H3,(H,19,20)/b8-6-
InChIKeyPGOZOAQNTHJSOK-VURMDHGXSA-N
MW307.70 g/mol
LogP4.19
Rot. Bonds5

About (Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid

(Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid (PubChem CID 103230235) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is (Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid
PubChem CID103230235
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name(Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNc1c(Cl)cccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H13ClF3NO2/c1-2-8(12(19)20)6-7-18-11-9(13(15,16)17)4-3-5-10(11)14/h3-6,18H,2,7H2,1H3,(H,19,20)/b8-6-
InChIKeyPGOZOAQNTHJSOK-VURMDHGXSA-N
XLogP4.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639
ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]acetate
CID 28950851
3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid
CID 82813361
methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
CID 79629134
3-[2-chloro-6-(trifluoromethyl)anilino]propanamide
CID 43152515
tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
CID 103821664
3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol
CID 81414844
2-amino-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 61266948
methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 103232098
(Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid
CID 103255420
4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 43579669
(Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid
CID 103235463

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid (CID 103230235) is (Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid is CC/C(=C/CNc1c(Cl)cccc1C(F)(F)F)C(=O)O.
What is the InChIKey of (Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid?
The InChIKey is PGOZOAQNTHJSOK-VURMDHGXSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c1-2-8(12(19)20)6-7-18-11-9(13(15,16)17)4-3-5-10(11)14/h3-6,18H,2,7H2,1H3,(H,19,20)/b8-6-.
What are the key properties of (Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid?
(Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid has a molecular weight of 307.70 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103230235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).