1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine

C17H13F7N2O — CID 126048176

IUPAC1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine
SMILESFC(F)(F)C(F)(F)C(F)(F)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H13F7N2O/c18-15(19,16(20,21)22)17(23,24)26-25-10-12-6-8-14(9-7-12)27-11-13-4-2-1-3-5-13/h1-10,26H,11H2/b25-10+
InChIKeyJMSHZQJTJLKDFQ-KIBLKLHPSA-N
MW394.29 g/mol
LogP4.98
Rot. Bonds7

About 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine

1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine (PubChem CID 126048176) has the molecular formula C17H13F7N2O and a molecular weight of 394.29 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine
PubChem CID126048176
Molecular FormulaC17H13F7N2O
Molecular Weight394.29 g/mol
Exact Mass394.09
IUPAC Name1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine
SMILESFC(F)(F)C(F)(F)C(F)(F)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H13F7N2O/c18-15(19,16(20,21)22)17(23,24)26-25-10-12-6-8-14(9-7-12)27-11-13-4-2-1-3-5-13/h1-10,26H,11H2/b25-10+
InChIKeyJMSHZQJTJLKDFQ-KIBLKLHPSA-N
XLogP4.98
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054819
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]formamide
CID 6901375
2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 5004757
amino-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]methanethiol
CID 167065527
2-[2-oxo-2-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]ethoxy]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 171157296
N,N'-bis[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3730577
4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
CID 126036409
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 7230041
1-hydroxy-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]urea
CID 101171447
N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126046078
N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126045310

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine (CID 126048176) is 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine is FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine?
The InChIKey is JMSHZQJTJLKDFQ-KIBLKLHPSA-N. The full InChI is InChI=1S/C17H13F7N2O/c18-15(19,16(20,21)22)17(23,24)26-25-10-12-6-8-14(9-7-12)27-11-13-4-2-1-3-5-13/h1-10,26H,11H2/b25-10+.
What are the key properties of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine?
1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine has a molecular weight of 394.29 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine is sourced from PubChem (CID 126048176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).