(Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one

C15H22FN3O — CID 16665651

IUPAC(Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one
SMILESCc1ncc(C(=O)/C(F)=C/N(C)C)n1C1CCCCC1
InChIInChI=1S/C15H22FN3O/c1-11-17-9-14(15(20)13(16)10-18(2)3)19(11)12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3/b13-10-
InChIKeyCGSUMHBDSLBPOV-RAXLEYEMSA-N
MW279.36 g/mol
LogP3.25
Rot. Bonds4

About (Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one

(Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one (PubChem CID 16665651) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is (Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one
PubChem CID16665651
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name(Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one
SMILESCc1ncc(C(=O)/C(F)=C/N(C)C)n1C1CCCCC1
InChIInChI=1S/C15H22FN3O/c1-11-17-9-14(15(20)13(16)10-18(2)3)19(11)12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3/b13-10-
InChIKeyCGSUMHBDSLBPOV-RAXLEYEMSA-N
XLogP3.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The IUPAC name of (Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one (CID 16665651) is (Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The canonical SMILES for (Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one is Cc1ncc(C(=O)/C(F)=C/N(C)C)n1C1CCCCC1.
What is the InChIKey of (Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
The InChIKey is CGSUMHBDSLBPOV-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-11-17-9-14(15(20)13(16)10-18(2)3)19(11)12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3/b13-10-.
What are the key properties of (Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one?
(Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one has a molecular weight of 279.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-cyclohexyl-2-methylimidazol-4-yl)-3-(dimethylamino)-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 16665651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).