(E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one

C11H20FNO — CID 176638442

IUPAC(E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one
SMILESCC(C)NC(C/C=C/F)C(=O)C(C)C
InChIInChI=1S/C11H20FNO/c1-8(2)11(14)10(6-5-7-12)13-9(3)4/h5,7-10,13H,6H2,1-4H3/b7-5+
InChIKeyPJIMXGJPRHTTIY-FNORWQNLSA-N
MW201.28 g/mol
LogP2.45
Rot. Bonds6

About (E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one

(E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one (PubChem CID 176638442) has the molecular formula C11H20FNO and a molecular weight of 201.28 g/mol. Its IUPAC name is (E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one.

Molecular Properties

Compound Name(E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one
PubChem CID176638442
Molecular FormulaC11H20FNO
Molecular Weight201.28 g/mol
Exact Mass201.15
IUPAC Name(E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one
SMILESCC(C)NC(C/C=C/F)C(=O)C(C)C
InChIInChI=1S/C11H20FNO/c1-8(2)11(14)10(6-5-7-12)13-9(3)4/h5,7-10,13H,6H2,1-4H3/b7-5+
InChIKeyPJIMXGJPRHTTIY-FNORWQNLSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one?
The IUPAC name of (E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one (CID 176638442) is (E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one.
What is the SMILES notation for (E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one?
The canonical SMILES for (E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one is CC(C)NC(C/C=C/F)C(=O)C(C)C.
What is the InChIKey of (E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one?
The InChIKey is PJIMXGJPRHTTIY-FNORWQNLSA-N. The full InChI is InChI=1S/C11H20FNO/c1-8(2)11(14)10(6-5-7-12)13-9(3)4/h5,7-10,13H,6H2,1-4H3/b7-5+.
What are the key properties of (E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one?
(E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one has a molecular weight of 201.28 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-fluoro-2-methyl-4-(propan-2-ylamino)hept-6-en-3-one is sourced from PubChem (CID 176638442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).