3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid

C11H10F3NO2 — CID 66786762

IUPAC3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid
SMILESCNC(=CC(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C11H10F3NO2/c1-15-7(4-11(16)17)2-6-3-9(13)10(14)5-8(6)12/h3-5,15H,2H2,1H3,(H,16,17)
InChIKeyXJXVFYHHUDZVCZ-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.83
Rot. Bonds4

About 3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid

3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid (PubChem CID 66786762) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid
PubChem CID66786762
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid
SMILESCNC(=CC(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C11H10F3NO2/c1-15-7(4-11(16)17)2-6-3-9(13)10(14)5-8(6)12/h3-5,15H,2H2,1H3,(H,16,17)
InChIKeyXJXVFYHHUDZVCZ-UHFFFAOYSA-N
XLogP1.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 46836578
3-Benzylamino-2-butenoic acid
CID 74053981
(Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid
CID 18441895
(Z)-3-amino-4-(4-fluorophenyl)but-2-enoic acid
CID 18441913
(Z)-3-amino-5-(4-fluorophenyl)pent-2-enoic acid
CID 18441917
(Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 18441922
(Z)-Methyl 3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 49817597
Methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 57347193
(Z)-4-(methylamino)-5-(2,4,5-trifluorophenyl)pent-3-en-2-one
CID 57792856
(E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid
CID 66786761
(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid
CID 66788314
(E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid
CID 66788315

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The IUPAC name of 3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid (CID 66786762) is 3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid.
What is the SMILES notation for 3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The canonical SMILES for 3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid is CNC(=CC(=O)O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The InChIKey is XJXVFYHHUDZVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-15-7(4-11(16)17)2-6-3-9(13)10(14)5-8(6)12/h3-5,15H,2H2,1H3,(H,16,17).
What are the key properties of 3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid has a molecular weight of 245.20 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid is sourced from PubChem (CID 66786762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).