(NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine

C8H13FN4O — CID 88748640

IUPAC(NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESCC(C)(CF)/C(Cn1cncn1)=N\O
InChIInChI=1S/C8H13FN4O/c1-8(2,4-9)7(12-14)3-13-6-10-5-11-13/h5-6,14H,3-4H2,1-2H3/b12-7-
InChIKeyBZJMRBBECBDOPY-GHXNOFRVSA-N
MW200.22 g/mol
LogP1.10
Rot. Bonds4

About (NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine

(NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine (PubChem CID 88748640) has the molecular formula C8H13FN4O and a molecular weight of 200.22 g/mol. Its IUPAC name is (NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
PubChem CID88748640
Molecular FormulaC8H13FN4O
Molecular Weight200.22 g/mol
Exact Mass200.11
IUPAC Name(NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESCC(C)(CF)/C(Cn1cncn1)=N\O
InChIInChI=1S/C8H13FN4O/c1-8(2,4-9)7(12-14)3-13-6-10-5-11-13/h5-6,14H,3-4H2,1-2H3/b12-7-
InChIKeyBZJMRBBECBDOPY-GHXNOFRVSA-N
XLogP1.10
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine (CID 88748640) is (NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine is CC(C)(CF)/C(Cn1cncn1)=N\O.
What is the InChIKey of (NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine?
The InChIKey is BZJMRBBECBDOPY-GHXNOFRVSA-N. The full InChI is InChI=1S/C8H13FN4O/c1-8(2,4-9)7(12-14)3-13-6-10-5-11-13/h5-6,14H,3-4H2,1-2H3/b12-7-.
What are the key properties of (NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine?
(NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine has a molecular weight of 200.22 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 88748640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).