(E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid

C11H11ClFNO2 — CID 115237024

IUPAC(E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNO2/c1-14(6-2-3-11(15)16)8-4-5-10(13)9(12)7-8/h2-5,7H,6H2,1H3,(H,15,16)/b3-2+
InChIKeyUUXMDNCJTOLDLZ-NSCUHMNNSA-N
MW243.67 g/mol
LogP2.56
Rot. Bonds4

About (E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid

(E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid (PubChem CID 115237024) has the molecular formula C11H11ClFNO2 and a molecular weight of 243.67 g/mol. Its IUPAC name is (E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid
PubChem CID115237024
Molecular FormulaC11H11ClFNO2
Molecular Weight243.67 g/mol
Exact Mass243.05
IUPAC Name(E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNO2/c1-14(6-2-3-11(15)16)8-4-5-10(13)9(12)7-8/h2-5,7H,6H2,1H3,(H,15,16)/b3-2+
InChIKeyUUXMDNCJTOLDLZ-NSCUHMNNSA-N
XLogP2.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 52.56
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

(E)-4-(N,4-dimethylanilino)but-2-enoic acid
CID 62341561
2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid
CID 115249832
N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline
CID 115261751
(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid
CID 62341552
(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid
CID 115237200
N-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190199
4-chloro-3-[(3-chloro-4-fluoro-N-methylanilino)methyl]phenol
CID 139021254
(E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid
CID 115236996
2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid
CID 115179227
(E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid
CID 115177102
4-(N,2-dimethylanilino)but-2-enoic acid
CID 76940488
3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline
CID 115229905

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid (CID 115237024) is (E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid is CN(C/C=C/C(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid?
The InChIKey is UUXMDNCJTOLDLZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11ClFNO2/c1-14(6-2-3-11(15)16)8-4-5-10(13)9(12)7-8/h2-5,7H,6H2,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid?
(E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid has a molecular weight of 243.67 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid is sourced from PubChem (CID 115237024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).