(Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid

C10H8ClFN2O2 — CID 144845693

IUPAC(Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid
SMILES[H]/N=C(\C=C(/N)C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H8ClFN2O2/c11-6-3-5(1-2-7(6)12)8(13)4-9(14)10(15)16/h1-4,13H,14H2,(H,15,16)/b9-4-,13-8+
InChIKeyFHVAEWJLCSEBMG-NTHABNPXSA-N
MW242.64 g/mol
LogP1.77
Rot. Bonds3

About (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid

(Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid (PubChem CID 144845693) has the molecular formula C10H8ClFN2O2 and a molecular weight of 242.64 g/mol. Its IUPAC name is (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid
PubChem CID144845693
Molecular FormulaC10H8ClFN2O2
Molecular Weight242.64 g/mol
Exact Mass242.03
IUPAC Name(Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid
SMILES[H]/N=C(\C=C(/N)C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H8ClFN2O2/c11-6-3-5(1-2-7(6)12)8(13)4-9(14)10(15)16/h1-4,13H,14H2,(H,15,16)/b9-4-,13-8+
InChIKeyFHVAEWJLCSEBMG-NTHABNPXSA-N
XLogP1.77
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-Chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid
CID 57121690
ethyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoate
CID 137504301
(Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
CID 138491907
(2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid
CID 141306208
2-Azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
CID 141569419
Methyl 2-amino-4-(3-chloro-4-fluorophenyl)-4-methyliminobut-2-enoate
CID 173503028
4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid
CID 81346262
4-(2-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid
CID 81346342
(E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 104830988
(E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid
CID 105395784
2-(4-chloro-2-fluorophenyl)-3H-pyrrole-5-carboxylic acid
CID 161719571
2-Amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
CID 164650886

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid?
The IUPAC name of (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid (CID 144845693) is (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid?
The canonical SMILES for (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid is [H]/N=C(\C=C(/N)C(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid?
The InChIKey is FHVAEWJLCSEBMG-NTHABNPXSA-N. The full InChI is InChI=1S/C10H8ClFN2O2/c11-6-3-5(1-2-7(6)12)8(13)4-9(14)10(15)16/h1-4,13H,14H2,(H,15,16)/b9-4-,13-8+.
What are the key properties of (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid?
(Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid has a molecular weight of 242.64 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid is sourced from PubChem (CID 144845693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).