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

C18H14ClF6N3O — CID 587093

IUPACN-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-chlorobenzamide
SMILESCc1ccc(C(N)=NC(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H14ClF6N3O/c1-10-2-4-11(5-3-10)14(26)27-16(17(20,21)22,18(23,24)25)28-15(29)12-6-8-13(19)9-7-12/h2-9H,1H3,(H2,26,27)(H,28,29)
InChIKeyRQLOUQXMVLCGAC-UHFFFAOYSA-N
MW437.77 g/mol
LogP4.60
Rot. Bonds4

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

N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-chlorobenzamide (PubChem CID 587093) has the molecular formula C18H14ClF6N3O and a molecular weight of 437.77 g/mol. Its IUPAC name is N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-chlorobenzamide
PubChem CID587093
Molecular FormulaC18H14ClF6N3O
Molecular Weight437.77 g/mol
Exact Mass437.07
IUPAC NameN-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-chlorobenzamide
SMILESCc1ccc(C(N)=NC(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H14ClF6N3O/c1-10-2-4-11(5-3-10)14(26)27-16(17(20,21)22,18(23,24)25)28-15(29)12-6-8-13(19)9-7-12/h2-9H,1H3,(H2,26,27)(H,28,29)
InChIKeyRQLOUQXMVLCGAC-UHFFFAOYSA-N
XLogP4.60
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.77
LogP ≤ 54.60
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]-4-chlorobenzamide?
The IUPAC name of N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-chlorobenzamide (CID 587093) is N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-chlorobenzamide is Cc1ccc(C(N)=NC(NC(=O)c2ccc(Cl)cc2)(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]-4-chlorobenzamide?
The InChIKey is RQLOUQXMVLCGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF6N3O/c1-10-2-4-11(5-3-10)14(26)27-16(17(20,21)22,18(23,24)25)28-15(29)12-6-8-13(19)9-7-12/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]-4-chlorobenzamide?
N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-chlorobenzamide has a molecular weight of 437.77 g/mol, XLogP of 4.60, 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]-4-chlorobenzamide is sourced from PubChem (CID 587093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).