N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C14H14BrF7N2O — CID 126044979

IUPACN-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESCC[C@@H](C)Oc1ccc(Br)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14BrF7N2O/c1-3-8(2)25-11-5-4-10(15)6-9(11)7-23-24-14(21,22)12(16,17)13(18,19)20/h4-8,24H,3H2,1-2H3/b23-7-/t8-/m1/s1
InChIKeyPESCTAZZDVWRDW-KEKNWAPVSA-N
MW439.17 g/mol
LogP5.34
Rot. Bonds7

About N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126044979) has the molecular formula C14H14BrF7N2O and a molecular weight of 439.17 g/mol. Its IUPAC name is N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
PubChem CID126044979
Molecular FormulaC14H14BrF7N2O
Molecular Weight439.17 g/mol
Exact Mass438.02
IUPAC NameN-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESCC[C@@H](C)Oc1ccc(Br)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14BrF7N2O/c1-3-8(2)25-11-5-4-10(15)6-9(11)7-23-24-14(21,22)12(16,17)13(18,19)20/h4-8,24H,3H2,1-2H3/b23-7-/t8-/m1/s1
InChIKeyPESCTAZZDVWRDW-KEKNWAPVSA-N
XLogP5.34
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.17
LogP ≤ 55.34
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'}

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Related Compounds

N-[(Z)-[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126047072
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126052336
N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126041850
4-[[4-bromo-2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
CID 126055294
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126039627
N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054852
N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126042047
N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126049723
1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea
CID 6875439
4-bromo-2-butan-2-yloxy-1-methylbenzene
CID 103693573
N-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 3581077
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126048601

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The IUPAC name of N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126044979) is N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.
What is the SMILES notation for N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The canonical SMILES for N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is CC[C@@H](C)Oc1ccc(Br)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The InChIKey is PESCTAZZDVWRDW-KEKNWAPVSA-N. The full InChI is InChI=1S/C14H14BrF7N2O/c1-3-8(2)25-11-5-4-10(15)6-9(11)7-23-24-14(21,22)12(16,17)13(18,19)20/h4-8,24H,3H2,1-2H3/b23-7-/t8-/m1/s1.
What are the key properties of N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 439.17 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126044979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).