N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C17H10BrF8N3O3 — CID 126038419

IUPACN-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESO=[N+]([O-])c1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C17H10BrF8N3O3/c18-12-5-10(7-27-28-17(25,26)15(20,21)16(22,23)24)6-13(29(30)31)14(12)32-8-9-1-3-11(19)4-2-9/h1-7,28H,8H2/b27-7-
InChIKeyHTYSVLIUCQGJNH-FEDGQQDLSA-N
MW536.17 g/mol
LogP5.79
Rot. Bonds8

About N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126038419) has the molecular formula C17H10BrF8N3O3 and a molecular weight of 536.17 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
PubChem CID126038419
Molecular FormulaC17H10BrF8N3O3
Molecular Weight536.17 g/mol
Exact Mass534.98
IUPAC NameN-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESO=[N+]([O-])c1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C17H10BrF8N3O3/c18-12-5-10(7-27-28-17(25,26)15(20,21)16(22,23)24)6-13(29(30)31)14(12)32-8-9-1-3-11(19)4-2-9/h1-7,28H,8H2/b27-7-
InChIKeyHTYSVLIUCQGJNH-FEDGQQDLSA-N
XLogP5.79
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.17
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126041642
N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044791
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126049988
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054819
N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126046078
N-[(Z)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126055605
4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
CID 126036409
4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol
CID 137174117
N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044898
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112982
N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126039185
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126045651

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The IUPAC name of N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126038419) is N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is O=[N+]([O-])c1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The InChIKey is HTYSVLIUCQGJNH-FEDGQQDLSA-N. The full InChI is InChI=1S/C17H10BrF8N3O3/c18-12-5-10(7-27-28-17(25,26)15(20,21)16(22,23)24)6-13(29(30)31)14(12)32-8-9-1-3-11(19)4-2-9/h1-7,28H,8H2/b27-7-.
What are the key properties of N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 536.17 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126038419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).