1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine

C13H19F3N4 — CID 115309503

IUPAC1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESNCC(Nc1nccc(C(F)(F)F)n1)C1CCCCC1
InChIInChI=1S/C13H19F3N4/c14-13(15,16)11-6-7-18-12(20-11)19-10(8-17)9-4-2-1-3-5-9/h6-7,9-10H,1-5,8,17H2,(H,18,19,20)
InChIKeyWHZKGDMCMSXAKC-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.81
Rot. Bonds4

About 1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine

1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine (PubChem CID 115309503) has the molecular formula C13H19F3N4 and a molecular weight of 288.32 g/mol. Its IUPAC name is 1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
PubChem CID115309503
Molecular FormulaC13H19F3N4
Molecular Weight288.32 g/mol
Exact Mass288.16
IUPAC Name1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESNCC(Nc1nccc(C(F)(F)F)n1)C1CCCCC1
InChIInChI=1S/C13H19F3N4/c14-13(15,16)11-6-7-18-12(20-11)19-10(8-17)9-4-2-1-3-5-9/h6-7,9-10H,1-5,8,17H2,(H,18,19,20)
InChIKeyWHZKGDMCMSXAKC-UHFFFAOYSA-N
XLogP2.81
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The IUPAC name of 1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine (CID 115309503) is 1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for 1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The canonical SMILES for 1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine is NCC(Nc1nccc(C(F)(F)F)n1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The InChIKey is WHZKGDMCMSXAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4/c14-13(15,16)11-6-7-18-12(20-11)19-10(8-17)9-4-2-1-3-5-9/h6-7,9-10H,1-5,8,17H2,(H,18,19,20).
What are the key properties of 1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine has a molecular weight of 288.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 115309503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).