N-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine

C12H16F3N3 — CID 133436124

IUPACN-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine
SMILESC=CCCCC(C)Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3/c1-3-4-5-6-9(2)17-11-16-8-7-10(18-11)12(13,14)15/h3,7-9H,1,4-6H2,2H3,(H,16,17,18)
InChIKeyVHKOLHPMMHNIOK-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.65
Rot. Bonds6

About N-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine

N-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 133436124) has the molecular formula C12H16F3N3 and a molecular weight of 259.27 g/mol. Its IUPAC name is N-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID133436124
Molecular FormulaC12H16F3N3
Molecular Weight259.27 g/mol
Exact Mass259.13
IUPAC NameN-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine
SMILESC=CCCCC(C)Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3/c1-3-4-5-6-9(2)17-11-16-8-7-10(18-11)12(13,14)15/h3,7-9H,1,4-6H2,2H3,(H,16,17,18)
InChIKeyVHKOLHPMMHNIOK-UHFFFAOYSA-N
XLogP3.65
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine (CID 133436124) is N-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine is C=CCCCC(C)Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VHKOLHPMMHNIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3/c1-3-4-5-6-9(2)17-11-16-8-7-10(18-11)12(13,14)15/h3,7-9H,1,4-6H2,2H3,(H,16,17,18).
What are the key properties of N-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine?
N-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 259.27 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hept-6-en-2-yl-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 133436124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).