N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C11H6ClF7N2O2 — CID 126040550

IUPACN-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESFC(F)(F)C(F)(F)C(F)(F)N/N=C\c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C11H6ClF7N2O2/c12-6-2-8-7(22-4-23-8)1-5(6)3-20-21-11(18,19)9(13,14)10(15,16)17/h1-3,21H,4H2/b20-3-
InChIKeyNFABJAKIXGLXMR-DYUKFFQPSA-N
MW366.62 g/mol
LogP3.78
Rot. Bonds4

About N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126040550) has the molecular formula C11H6ClF7N2O2 and a molecular weight of 366.62 g/mol. Its IUPAC name is N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
PubChem CID126040550
Molecular FormulaC11H6ClF7N2O2
Molecular Weight366.62 g/mol
Exact Mass366.00
IUPAC NameN-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESFC(F)(F)C(F)(F)C(F)(F)N/N=C\c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C11H6ClF7N2O2/c12-6-2-8-7(22-4-23-8)1-5(6)3-20-21-11(18,19)9(13,14)10(15,16)17/h1-3,21H,4H2/b20-3-
InChIKeyNFABJAKIXGLXMR-DYUKFFQPSA-N
XLogP3.78
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.62
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]aniline
CID 154190515
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine
CID 171982695
3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
3-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 124548073
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 1283271
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 905701
(2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 831213
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 5425784
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine
CID 6148660
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide
CID 4290907

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The IUPAC name of N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126040550) is N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.
What is the SMILES notation for N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The canonical SMILES for N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1cc2c(cc1Cl)OCO2.
What is the InChIKey of N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The InChIKey is NFABJAKIXGLXMR-DYUKFFQPSA-N. The full InChI is InChI=1S/C11H6ClF7N2O2/c12-6-2-8-7(22-4-23-8)1-5(6)3-20-21-11(18,19)9(13,14)10(15,16)17/h1-3,21H,4H2/b20-3-.
What are the key properties of N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 366.62 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126040550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).