1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine

C11H18F2N4 — CID 114225083

IUPAC1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncn(CC2CCCC(F)(F)C2)n1
InChIInChI=1S/C11H18F2N4/c1-8(14)10-15-7-17(16-10)6-9-3-2-4-11(12,13)5-9/h7-9H,2-6,14H2,1H3
InChIKeyPCIJNNFRWBCBIY-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.12
Rot. Bonds3

About 1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine

1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 114225083) has the molecular formula C11H18F2N4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID114225083
Molecular FormulaC11H18F2N4
Molecular Weight244.29 g/mol
Exact Mass244.15
IUPAC Name1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncn(CC2CCCC(F)(F)C2)n1
InChIInChI=1S/C11H18F2N4/c1-8(14)10-15-7-17(16-10)6-9-3-2-4-11(12,13)5-9/h7-9H,2-6,14H2,1H3
InChIKeyPCIJNNFRWBCBIY-UHFFFAOYSA-N
XLogP2.12
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine (CID 114225083) is 1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine is CC(N)c1ncn(CC2CCCC(F)(F)C2)n1.
What is the InChIKey of 1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is PCIJNNFRWBCBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4/c1-8(14)10-15-7-17(16-10)6-9-3-2-4-11(12,13)5-9/h7-9H,2-6,14H2,1H3.
What are the key properties of 1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 244.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 114225083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).