(Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid

C18H14ClF3N2O2 — CID 89149963

IUPAC(Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid
SMILESC=C(/C=C(/c1cccc(Cl)c1)N(N)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C18H14ClF3N2O2/c1-11(17(25)26)8-16(12-4-2-6-14(19)9-12)24(23)15-7-3-5-13(10-15)18(20,21)22/h2-10H,1,23H2,(H,25,26)/b16-8-
InChIKeyDQUHSNRSQDVGPH-PXNMLYILSA-N
MW382.77 g/mol
LogP4.72
Rot. Bonds5

About (Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid

(Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid (PubChem CID 89149963) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is (Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid
PubChem CID89149963
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC Name(Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid
SMILESC=C(/C=C(/c1cccc(Cl)c1)N(N)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C18H14ClF3N2O2/c1-11(17(25)26)8-16(12-4-2-6-14(19)9-12)24(23)15-7-3-5-13(10-15)18(20,21)22/h2-10H,1,23H2,(H,25,26)/b16-8-
InChIKeyDQUHSNRSQDVGPH-PXNMLYILSA-N
XLogP4.72
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid?
The IUPAC name of (Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid (CID 89149963) is (Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid.
What is the SMILES notation for (Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid?
The canonical SMILES for (Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid is C=C(/C=C(/c1cccc(Cl)c1)N(N)c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid?
The InChIKey is DQUHSNRSQDVGPH-PXNMLYILSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c1-11(17(25)26)8-16(12-4-2-6-14(19)9-12)24(23)15-7-3-5-13(10-15)18(20,21)22/h2-10H,1,23H2,(H,25,26)/b16-8-.
What are the key properties of (Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid?
(Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid has a molecular weight of 382.77 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid is sourced from PubChem (CID 89149963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).