(R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine

C11H12F2N4O — CID 163680425

IUPAC(R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine
SMILESCO[C@@H](N)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C11H12F2N4O/c1-18-11(14)10-6-17(16-15-10)5-7-8(12)3-2-4-9(7)13/h2-4,6,11H,5,14H2,1H3/t11-/m1/s1
InChIKeyJKJBSNCGVXBUSE-LLVKDONJSA-N
MW254.24 g/mol
LogP1.21
Rot. Bonds4

About (R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine

(R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine (PubChem CID 163680425) has the molecular formula C11H12F2N4O and a molecular weight of 254.24 g/mol. Its IUPAC name is (R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine.

Molecular Properties

Compound Name(R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine
PubChem CID163680425
Molecular FormulaC11H12F2N4O
Molecular Weight254.24 g/mol
Exact Mass254.10
IUPAC Name(R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine
SMILESCO[C@@H](N)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C11H12F2N4O/c1-18-11(14)10-6-17(16-15-10)5-7-8(12)3-2-4-9(7)13/h2-4,6,11H,5,14H2,1H3/t11-/m1/s1
InChIKeyJKJBSNCGVXBUSE-LLVKDONJSA-N
XLogP1.21
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-benzyl-1H-1,2,3-triazol-4-yl)methanol
CID 11651290
1-benzyl-4-(diethoxymethyl)-1H-1,2,3-triazole
CID 44454610
(1-benzyltriazol-4-yl)methyl N-cyclohexylcarbamate
CID 117823299
1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
CID 75176207
1-((3-Fluorophenyl)methyl)-1H-1,2,3-triazole-4-methanol
CID 24213791
CGP-47292 methyl ester
CID 22716778
Ethyl 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 67468395
[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate
CID 155529509
(1-(3-(Trifluoromethyl)benzyl)-1H-1,2,3-triazol-4-yl)methanol
CID 24213795
1-benzyl-4-(4,5-dihydrooxazol-2-yl)-1H-1,2,3-triazole
CID 44445274
4-(4,5-dihydrooxazol-2-yl)-1-phenethyl-1H-1,2,3-triazole
CID 44445275
4-(4,5-dihydrooxazol-2-yl)-1-(3-phenylpropyl)-1H-1,2,3-triazole
CID 44445276

Frequently Asked Questions

What is the IUPAC name of (R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine?
The IUPAC name of (R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine (CID 163680425) is (R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine.
What is the SMILES notation for (R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine?
The canonical SMILES for (R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine is CO[C@@H](N)c1cn(Cc2c(F)cccc2F)nn1.
What is the InChIKey of (R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine?
The InChIKey is JKJBSNCGVXBUSE-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12F2N4O/c1-18-11(14)10-6-17(16-15-10)5-7-8(12)3-2-4-9(7)13/h2-4,6,11H,5,14H2,1H3/t11-/m1/s1.
What are the key properties of (R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine?
(R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine has a molecular weight of 254.24 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-methoxymethanamine is sourced from PubChem (CID 163680425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).