2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine

C9H13F3N2 — CID 134172010

IUPAC2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine
SMILESC=C1NCC=C(CCCC(F)(F)F)N1
InChIInChI=1S/C9H13F3N2/c1-7-13-6-4-8(14-7)3-2-5-9(10,11)12/h4,13-14H,1-3,5-6H2
InChIKeyCRQSHODSBWEGBH-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.27
Rot. Bonds3

About 2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine

2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine (PubChem CID 134172010) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine.

Molecular Properties

Compound Name2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine
PubChem CID134172010
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine
SMILESC=C1NCC=C(CCCC(F)(F)F)N1
InChIInChI=1S/C9H13F3N2/c1-7-13-6-4-8(14-7)3-2-5-9(10,11)12/h4,13-14H,1-3,5-6H2
InChIKeyCRQSHODSBWEGBH-UHFFFAOYSA-N
XLogP2.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine?
The IUPAC name of 2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine (CID 134172010) is 2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine.
What is the SMILES notation for 2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine?
The canonical SMILES for 2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine is C=C1NCC=C(CCCC(F)(F)F)N1.
What is the InChIKey of 2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine?
The InChIKey is CRQSHODSBWEGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-7-13-6-4-8(14-7)3-2-5-9(10,11)12/h4,13-14H,1-3,5-6H2.
What are the key properties of 2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine?
2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine has a molecular weight of 206.21 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-6-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-pyrimidine is sourced from PubChem (CID 134172010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).