1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

C16H16F6N6 — CID 157010573

IUPAC1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESFC(F)(F)c1nccc(NC2CCC(Nc3ccnc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C16H16F6N6/c17-15(18,19)13-23-7-5-11(27-13)25-9-1-2-10(4-3-9)26-12-6-8-24-14(28-12)16(20,21)22/h5-10H,1-4H2,(H,23,25,27)(H,24,26,28)
InChIKeyAWHJAHLJFNFTGF-UHFFFAOYSA-N
MW406.33 g/mol
LogP4.14
Rot. Bonds4

About 1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 157010573) has the molecular formula C16H16F6N6 and a molecular weight of 406.33 g/mol. Its IUPAC name is 1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
PubChem CID157010573
Molecular FormulaC16H16F6N6
Molecular Weight406.33 g/mol
Exact Mass406.13
IUPAC Name1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESFC(F)(F)c1nccc(NC2CCC(Nc3ccnc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C16H16F6N6/c17-15(18,19)13-23-7-5-11(27-13)25-9-1-2-10(4-3-9)26-12-6-8-24-14(28-12)16(20,21)22/h5-10H,1-4H2,(H,23,25,27)(H,24,26,28)
InChIKeyAWHJAHLJFNFTGF-UHFFFAOYSA-N
XLogP4.14
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine (CID 157010573) is 1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine is FC(F)(F)c1nccc(NC2CCC(Nc3ccnc(C(F)(F)F)n3)CC2)n1.
What is the InChIKey of 1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is AWHJAHLJFNFTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N6/c17-15(18,19)13-23-7-5-11(27-13)25-9-1-2-10(4-3-9)26-12-6-8-24-14(28-12)16(20,21)22/h5-10H,1-4H2,(H,23,25,27)(H,24,26,28).
What are the key properties of 1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 406.33 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 157010573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).