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

C11H18F2N4 — CID 114223918

IUPACN-[(3,3-difluorocyclohexyl)methyl]-2-(triazol-1-yl)ethanamine
SMILESFC1(F)CCCC(CNCCn2ccnn2)C1
InChIInChI=1S/C11H18F2N4/c12-11(13)3-1-2-10(8-11)9-14-4-6-17-7-5-15-16-17/h5,7,10,14H,1-4,6,8-9H2
InChIKeyQYDBYKBQRJDXCQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.69
Rot. Bonds5

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

N-[(3,3-difluorocyclohexyl)methyl]-2-(triazol-1-yl)ethanamine (PubChem CID 114223918) has the molecular formula C11H18F2N4 and a molecular weight of 244.29 g/mol. Its IUPAC name is N-[(3,3-difluorocyclohexyl)methyl]-2-(triazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,3-difluorocyclohexyl)methyl]-2-(triazol-1-yl)ethanamine
PubChem CID114223918
Molecular FormulaC11H18F2N4
Molecular Weight244.29 g/mol
Exact Mass244.15
IUPAC NameN-[(3,3-difluorocyclohexyl)methyl]-2-(triazol-1-yl)ethanamine
SMILESFC1(F)CCCC(CNCCn2ccnn2)C1
InChIInChI=1S/C11H18F2N4/c12-11(13)3-1-2-10(8-11)9-14-4-6-17-7-5-15-16-17/h5,7,10,14H,1-4,6,8-9H2
InChIKeyQYDBYKBQRJDXCQ-UHFFFAOYSA-N
XLogP1.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclohexyl)methyl]-2-(triazol-1-yl)ethanamine?
The IUPAC name of N-[(3,3-difluorocyclohexyl)methyl]-2-(triazol-1-yl)ethanamine (CID 114223918) is N-[(3,3-difluorocyclohexyl)methyl]-2-(triazol-1-yl)ethanamine.
What is the SMILES notation for N-[(3,3-difluorocyclohexyl)methyl]-2-(triazol-1-yl)ethanamine?
The canonical SMILES for N-[(3,3-difluorocyclohexyl)methyl]-2-(triazol-1-yl)ethanamine is FC1(F)CCCC(CNCCn2ccnn2)C1.
What is the InChIKey of N-[(3,3-difluorocyclohexyl)methyl]-2-(triazol-1-yl)ethanamine?
The InChIKey is QYDBYKBQRJDXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4/c12-11(13)3-1-2-10(8-11)9-14-4-6-17-7-5-15-16-17/h5,7,10,14H,1-4,6,8-9H2.
What are the key properties of N-[(3,3-difluorocyclohexyl)methyl]-2-(triazol-1-yl)ethanamine?
N-[(3,3-difluorocyclohexyl)methyl]-2-(triazol-1-yl)ethanamine has a molecular weight of 244.29 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclohexyl)methyl]-2-(triazol-1-yl)ethanamine is sourced from PubChem (CID 114223918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).