(Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide

C19H18ClF4N3O — CID 136591721

About (Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide

(Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide (PubChem CID 136591721) has the molecular formula C19H18ClF4N3O and a molecular weight of 415.82 g/mol. Its IUPAC name is (Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide
• PubChem CID: 136591721
• Molecular Formula: C19H18ClF4N3O
• Molecular Weight: 415.82 g/mol
• Exact Mass: 415.11
• IUPAC Name: (Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide
• SMILES: [H]/N=C(N)/C=C(\Nc1ccc(F)cc1)c1cc(Cl)cc(CO[C@H](C)C(F)(F)F)c1
• InChI: InChI=1S/C19H18ClF4N3O/c1-11(19(22,23)24)28-10-12-6-13(8-14(20)7-12)17(9-18(25)26)27-16-4-2-15(21)3-5-16/h2-9,11,27H,10H2,1H3,(H3,25,26)/b17-9-/t11-/m1/s1
• InChIKey: BZPHXIGMIDVRHI-JWHLFPLYSA-N
• XLogP: 5.34
• TPSA: 71.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.82
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide?

The IUPAC name of (Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide (CID 136591721) is (Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide.

What is the SMILES notation for (Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide?

The canonical SMILES for (Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide is [H]/N=C(N)/C=C(\Nc1ccc(F)cc1)c1cc(Cl)cc(CO[C@H](C)C(F)(F)F)c1.

What is the InChIKey of (Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide?

The InChIKey is BZPHXIGMIDVRHI-JWHLFPLYSA-N. The full InChI is InChI=1S/C19H18ClF4N3O/c1-11(19(22,23)24)28-10-12-6-13(8-14(20)7-12)17(9-18(25)26)27-16-4-2-15(21)3-5-16/h2-9,11,27H,10H2,1H3,(H3,25,26)/b17-9-/t11-/m1/s1.

What are the key properties of (Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide?

(Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide has a molecular weight of 415.82 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide is sourced from PubChem (CID 136591721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).