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

C12H20F2N4 — CID 114225071

IUPACN-[[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CC2CCCC(F)(F)C2)nn1
InChIInChI=1S/C12H20F2N4/c1-2-15-7-11-9-18(17-16-11)8-10-4-3-5-12(13,14)6-10/h9-10,15H,2-8H2,1H3
InChIKeyUZGUBRBRCOHJCV-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.21
Rot. Bonds5

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

N-[[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]methyl]ethanamine (PubChem CID 114225071) has the molecular formula C12H20F2N4 and a molecular weight of 258.32 g/mol. Its IUPAC name is N-[[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]methyl]ethanamine
PubChem CID114225071
Molecular FormulaC12H20F2N4
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC NameN-[[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CC2CCCC(F)(F)C2)nn1
InChIInChI=1S/C12H20F2N4/c1-2-15-7-11-9-18(17-16-11)8-10-4-3-5-12(13,14)6-10/h9-10,15H,2-8H2,1H3
InChIKeyUZGUBRBRCOHJCV-UHFFFAOYSA-N
XLogP2.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]methyl]ethanamine (CID 114225071) is N-[[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(CC2CCCC(F)(F)C2)nn1.
What is the InChIKey of N-[[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is UZGUBRBRCOHJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4/c1-2-15-7-11-9-18(17-16-11)8-10-4-3-5-12(13,14)6-10/h9-10,15H,2-8H2,1H3.
What are the key properties of N-[[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 258.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 114225071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).