N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

C11H9F6N3S — CID 137431976

IUPACN-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)CCCNc1nc(C(F)(F)F)nc2sccc12
InChIInChI=1S/C11H9F6N3S/c12-10(13,14)3-1-4-18-7-6-2-5-21-8(6)20-9(19-7)11(15,16)17/h2,5H,1,3-4H2,(H,18,19,20)
InChIKeyWGQQYXANRXRTOK-UHFFFAOYSA-N
MW329.27 g/mol
LogP4.46
Rot. Bonds4

About N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 137431976) has the molecular formula C11H9F6N3S and a molecular weight of 329.27 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID137431976
Molecular FormulaC11H9F6N3S
Molecular Weight329.27 g/mol
Exact Mass329.04
IUPAC NameN-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)CCCNc1nc(C(F)(F)F)nc2sccc12
InChIInChI=1S/C11H9F6N3S/c12-10(13,14)3-1-4-18-7-6-2-5-21-8(6)20-9(19-7)11(15,16)17/h2,5H,1,3-4H2,(H,18,19,20)
InChIKeyWGQQYXANRXRTOK-UHFFFAOYSA-N
XLogP4.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 137431976) is N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)CCCNc1nc(C(F)(F)F)nc2sccc12.
What is the InChIKey of N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is WGQQYXANRXRTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6N3S/c12-10(13,14)3-1-4-18-7-6-2-5-21-8(6)20-9(19-7)11(15,16)17/h2,5H,1,3-4H2,(H,18,19,20).
What are the key properties of N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 329.27 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 137431976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).