N-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide

C15H11F6N3O2 — CID 9026444

IUPACN-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide
SMILESO=C(N/N=C\c1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1)c1ccc[nH]1
InChIInChI=1S/C15H11F6N3O2/c16-13(14(17,18)19)15(20,21)26-10-5-3-9(4-6-10)8-23-24-12(25)11-2-1-7-22-11/h1-8,13,22H,(H,24,25)/b23-8-/t13-/m1/s1
InChIKeyIJSXUMVQAAIHBB-OZRRKWFZSA-N
MW379.26 g/mol
LogP3.65
Rot. Bonds6

About N-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide

N-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 9026444) has the molecular formula C15H11F6N3O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is N-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID9026444
Molecular FormulaC15H11F6N3O2
Molecular Weight379.26 g/mol
Exact Mass379.08
IUPAC NameN-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide
SMILESO=C(N/N=C\c1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1)c1ccc[nH]1
InChIInChI=1S/C15H11F6N3O2/c16-13(14(17,18)19)15(20,21)26-10-5-3-9(4-6-10)8-23-24-12(25)11-2-1-7-22-11/h1-8,13,22H,(H,24,25)/b23-8-/t13-/m1/s1
InChIKeyIJSXUMVQAAIHBB-OZRRKWFZSA-N
XLogP3.65
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9025779
N-[(Z)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9025710
N-[(Z)-(4-propoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026508
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 135771114
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026537
N-[(Z)-(4-methoxy-3-propoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026718
N-[(Z)-[3-[(2-chlorobenzoyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026189
N-[(Z)-naphthalen-1-ylmethylideneamino]-1H-pyrrole-2-carboxamide
CID 9025460
N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]pyridine-3-carboxamide
CID 21203387
N-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 9400205
2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 45109462
S-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate
CID 169458374

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide (CID 9026444) is N-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide is O=C(N/N=C\c1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1)c1ccc[nH]1.
What is the InChIKey of N-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is IJSXUMVQAAIHBB-OZRRKWFZSA-N. The full InChI is InChI=1S/C15H11F6N3O2/c16-13(14(17,18)19)15(20,21)26-10-5-3-9(4-6-10)8-23-24-12(25)11-2-1-7-22-11/h1-8,13,22H,(H,24,25)/b23-8-/t13-/m1/s1.
What are the key properties of N-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
N-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 379.26 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 9026444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).