(Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid

C12H12F3NO2 — CID 18441922

IUPAC(Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
SMILESN/C(=C\C(=O)O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)9-4-1-8(2-5-9)3-6-10(16)7-11(17)18/h1-2,4-5,7H,3,6,16H2,(H,17,18)/b10-7-
InChIKeyZAYRFBVUBSVVLZ-YFHOEESVSA-N
MW259.23 g/mol
LogP2.57
Rot. Bonds4

About (Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid

(Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid (PubChem CID 18441922) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is (Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
PubChem CID18441922
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name(Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
SMILESN/C(=C\C(=O)O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)9-4-1-8(2-5-9)3-6-10(16)7-11(17)18/h1-2,4-5,7H,3,6,16H2,(H,17,18)/b10-7-
InChIKeyZAYRFBVUBSVVLZ-YFHOEESVSA-N
XLogP2.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.57
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

beta-Aminocinnamic acid
CID 60104396
(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
(E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid
CID 66786761
3-(Methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid
CID 66786762
(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
3-Amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid
CID 66788316
(E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid
CID 67455360
3-Amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid
CID 68420656
(2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid
CID 68793156

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
The IUPAC name of (Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid (CID 18441922) is (Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid.
What is the SMILES notation for (Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
The canonical SMILES for (Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid is N/C(=C\C(=O)O)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
The InChIKey is ZAYRFBVUBSVVLZ-YFHOEESVSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)9-4-1-8(2-5-9)3-6-10(16)7-11(17)18/h1-2,4-5,7H,3,6,16H2,(H,17,18)/b10-7-.
What are the key properties of (Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
(Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid has a molecular weight of 259.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid is sourced from PubChem (CID 18441922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).