N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide

C18H14F7N3O — CID 579462

IUPACN-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide
SMILESCc1ccc(C(N)=NC(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H14F7N3O/c1-10-6-8-11(9-7-10)14(26)27-16(17(20,21)22,18(23,24)25)28-15(29)12-4-2-3-5-13(12)19/h2-9H,1H3,(H2,26,27)(H,28,29)
InChIKeyJVZYOQBCOLOVPG-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.09
Rot. Bonds4

About N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide

N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide (PubChem CID 579462) has the molecular formula C18H14F7N3O and a molecular weight of 421.32 g/mol. Its IUPAC name is N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide
PubChem CID579462
Molecular FormulaC18H14F7N3O
Molecular Weight421.32 g/mol
Exact Mass421.10
IUPAC NameN-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide
SMILESCc1ccc(C(N)=NC(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H14F7N3O/c1-10-6-8-11(9-7-10)14(26)27-16(17(20,21)22,18(23,24)25)28-15(29)12-4-2-3-5-13(12)19/h2-9H,1H3,(H2,26,27)(H,28,29)
InChIKeyJVZYOQBCOLOVPG-UHFFFAOYSA-N
XLogP4.09
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide (CID 579462) is N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide is Cc1ccc(C(N)=NC(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide?
The InChIKey is JVZYOQBCOLOVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F7N3O/c1-10-6-8-11(9-7-10)14(26)27-16(17(20,21)22,18(23,24)25)28-15(29)12-4-2-3-5-13(12)19/h2-9H,1H3,(H2,26,27)(H,28,29).
What are the key properties of N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide?
N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide has a molecular weight of 421.32 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 579462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).