N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C14H13Cl2F7N2O — CID 126041850

About N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126041850) has the molecular formula C14H13Cl2F7N2O and a molecular weight of 429.16 g/mol. Its IUPAC name is N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• PubChem CID: 126041850
• Molecular Formula: C14H13Cl2F7N2O
• Molecular Weight: 429.16 g/mol
• Exact Mass: 428.03
• IUPAC Name: N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• SMILES: CC[C@H](C)Oc1c(Cl)cc(Cl)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H13Cl2F7N2O/c1-3-7(2)26-11-8(4-9(15)5-10(11)16)6-24-25-14(22,23)12(17,18)13(19,20)21/h4-7,25H,3H2,1-2H3/b24-6-/t7-/m0/s1
• InChIKey: SPXCCFFWJWTXTR-WZHOGQJBSA-N
• XLogP: 5.88
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.16
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The IUPAC name of N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126041850) is N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

What is the SMILES notation for N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The canonical SMILES for N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is CC[C@H](C)Oc1c(Cl)cc(Cl)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The InChIKey is SPXCCFFWJWTXTR-WZHOGQJBSA-N. The full InChI is InChI=1S/C14H13Cl2F7N2O/c1-3-7(2)26-11-8(4-9(15)5-10(11)16)6-24-25-14(22,23)12(17,18)13(19,20)21/h4-7,25H,3H2,1-2H3/b24-6-/t7-/m0/s1.

What are the key properties of N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 429.16 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126041850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).