4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine

C25H23F3N4O — CID 140701108

IUPAC4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
SMILES[H]/N=C(\C=C(N)C(F)(F)F)c1ccc(N2c3ccccc3Oc3cc(C(C)(C)C)ccc32)cn1
InChIInChI=1S/C25H23F3N4O/c1-24(2,3)15-8-11-20-22(12-15)33-21-7-5-4-6-19(21)32(20)16-9-10-18(31-14-16)17(29)13-23(30)25(26,27)28/h4-14,29H,30H2,1-3H3/b23-13?,29-17+
InChIKeyHLTYFKHNVKLPFI-GAWAXPKRSA-N
MW452.48 g/mol
LogP6.73
Rot. Bonds3

About 4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine

4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine (PubChem CID 140701108) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine.

Molecular Properties

Compound Name4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
PubChem CID140701108
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
SMILES[H]/N=C(\C=C(N)C(F)(F)F)c1ccc(N2c3ccccc3Oc3cc(C(C)(C)C)ccc32)cn1
InChIInChI=1S/C25H23F3N4O/c1-24(2,3)15-8-11-20-22(12-15)33-21-7-5-4-6-19(21)32(20)16-9-10-18(31-14-16)17(29)13-23(30)25(26,27)28/h4-14,29H,30H2,1-3H3/b23-13?,29-17+
InChIKeyHLTYFKHNVKLPFI-GAWAXPKRSA-N
XLogP6.73
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
The IUPAC name of 4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine (CID 140701108) is 4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine.
What is the SMILES notation for 4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
The canonical SMILES for 4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine is [H]/N=C(\C=C(N)C(F)(F)F)c1ccc(N2c3ccccc3Oc3cc(C(C)(C)C)ccc32)cn1.
What is the InChIKey of 4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
The InChIKey is HLTYFKHNVKLPFI-GAWAXPKRSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-24(2,3)15-8-11-20-22(12-15)33-21-7-5-4-6-19(21)32(20)16-9-10-18(31-14-16)17(29)13-23(30)25(26,27)28/h4-14,29H,30H2,1-3H3/b23-13?,29-17+.
What are the key properties of 4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine has a molecular weight of 452.48 g/mol, XLogP of 6.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-tert-butylphenoxazin-10-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine is sourced from PubChem (CID 140701108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).