4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine

C13H13F4N3 — CID 123928838

IUPAC4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine
SMILESC=C(C=C(F)C(=CC)C(F)(F)F)C(N)c1ncccn1
InChIInChI=1S/C13H13F4N3/c1-3-9(13(15,16)17)10(14)7-8(2)11(18)12-19-5-4-6-20-12/h3-7,11H,2,18H2,1H3
InChIKeyYXMQAECBTFPTRB-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.39
Rot. Bonds4

About 4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine

4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine (PubChem CID 123928838) has the molecular formula C13H13F4N3 and a molecular weight of 287.26 g/mol. Its IUPAC name is 4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine.

Molecular Properties

Compound Name4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine
PubChem CID123928838
Molecular FormulaC13H13F4N3
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine
SMILESC=C(C=C(F)C(=CC)C(F)(F)F)C(N)c1ncccn1
InChIInChI=1S/C13H13F4N3/c1-3-9(13(15,16)17)10(14)7-8(2)11(18)12-19-5-4-6-20-12/h3-7,11H,2,18H2,1H3
InChIKeyYXMQAECBTFPTRB-UHFFFAOYSA-N
XLogP3.39
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine?
The IUPAC name of 4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine (CID 123928838) is 4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine.
What is the SMILES notation for 4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine?
The canonical SMILES for 4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine is C=C(C=C(F)C(=CC)C(F)(F)F)C(N)c1ncccn1.
What is the InChIKey of 4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine?
The InChIKey is YXMQAECBTFPTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3/c1-3-9(13(15,16)17)10(14)7-8(2)11(18)12-19-5-4-6-20-12/h3-7,11H,2,18H2,1H3.
What are the key properties of 4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine?
4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine has a molecular weight of 287.26 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine is sourced from PubChem (CID 123928838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).