(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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Related Compounds

ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate
CID 89149958
1-[(Z)-4-(N-amino-3-bromoanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one
CID 89149947
3,5-dichloro-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1475846
3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 18471636
N-[2-[N-acetyl-3-(trifluoromethyl)anilino]ethyl]-3-chlorobenzamide
CID 113061451
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246
(Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid
CID 89149930
(3Z)-4-(N-aminoanilino)-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]buta-1,3-dien-2-amine
CID 89424301
CID 68547080
CID 68547080
4-methyl-3-phenyl-N-[3-(trifluoromethyl)phenyl]benzohydrazide
CID 69272720
4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 70144203
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271

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).