1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine

C16H12F7N3 — CID 126046264

IUPAC1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine
SMILESC#CCn1c(C)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc21
InChIInChI=1S/C16H12F7N3/c1-3-8-26-10(2)12(11-6-4-5-7-13(11)26)9-24-25-16(22,23)14(17,18)15(19,20)21/h1,4-7,9,25H,8H2,2H3/b24-9-
InChIKeySHARNDKAGNKWTR-OPVMPGTRSA-N
MW379.28 g/mol
LogP4.30
Rot. Bonds5

About 1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine

1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine (PubChem CID 126046264) has the molecular formula C16H12F7N3 and a molecular weight of 379.28 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine
PubChem CID126046264
Molecular FormulaC16H12F7N3
Molecular Weight379.28 g/mol
Exact Mass379.09
IUPAC Name1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine
SMILESC#CCn1c(C)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc21
InChIInChI=1S/C16H12F7N3/c1-3-8-26-10(2)12(11-6-4-5-7-13(11)26)9-24-25-16(22,23)14(17,18)15(19,20)21/h1,4-7,9,25H,8H2,2H3/b24-9-
InChIKeySHARNDKAGNKWTR-OPVMPGTRSA-N
XLogP4.30
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.30
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126043612
2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide
CID 21380028
N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide
CID 126373985
2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 126371307
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 5427695
N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126048849
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 126371539
[(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea
CID 3642739
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide
CID 126411318
N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043423
N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126042047
N-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 126015839

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine (CID 126046264) is 1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine is C#CCn1c(C)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc21.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine?
The InChIKey is SHARNDKAGNKWTR-OPVMPGTRSA-N. The full InChI is InChI=1S/C16H12F7N3/c1-3-8-26-10(2)12(11-6-4-5-7-13(11)26)9-24-25-16(22,23)14(17,18)15(19,20)21/h1,4-7,9,25H,8H2,2H3/b24-9-.
What are the key properties of 1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine?
1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine has a molecular weight of 379.28 g/mol, XLogP of 4.30, 5 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-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine is sourced from PubChem (CID 126046264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).