N-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C20H16F7N3 — CID 126037499

IUPACN-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESCc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1ccc2ccccc2c1
InChIInChI=1S/C20H16F7N3/c1-12-9-16(11-28-29-20(26,27)18(21,22)19(23,24)25)13(2)30(12)17-8-7-14-5-3-4-6-15(14)10-17/h3-11,29H,1-2H3/b28-11+
InChIKeyGGTCEHNJJPRFGG-IPBVOBEMSA-N
MW431.36 g/mol
LogP5.96
Rot. Bonds5

About N-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126037499) has the molecular formula C20H16F7N3 and a molecular weight of 431.36 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
PubChem CID126037499
Molecular FormulaC20H16F7N3
Molecular Weight431.36 g/mol
Exact Mass431.12
IUPAC NameN-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESCc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1ccc2ccccc2c1
InChIInChI=1S/C20H16F7N3/c1-12-9-16(11-28-29-20(26,27)18(21,22)19(23,24)25)13(2)30(12)17-8-7-14-5-3-4-6-15(14)10-17/h3-11,29H,1-2H3/b28-11+
InChIKeyGGTCEHNJJPRFGG-IPBVOBEMSA-N
XLogP5.96
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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

N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126037561
2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126043639
N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 94836996
[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea
CID 6710855
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline
CID 126070624
N-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3971650
N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 4282453
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
(5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 1339932
1-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)-N-quinolin-6-ylmethanimine
CID 23931095
1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea
CID 963301
methyl N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]carbamate
CID 6289784

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The IUPAC name of N-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126037499) is N-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.
What is the SMILES notation for N-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The canonical SMILES for N-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is Cc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1ccc2ccccc2c1.
What is the InChIKey of N-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The InChIKey is GGTCEHNJJPRFGG-IPBVOBEMSA-N. The full InChI is InChI=1S/C20H16F7N3/c1-12-9-16(11-28-29-20(26,27)18(21,22)19(23,24)25)13(2)30(12)17-8-7-14-5-3-4-6-15(14)10-17/h3-11,29H,1-2H3/b28-11+.
What are the key properties of N-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
N-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 431.36 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126037499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).