(1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine

C7H12F2N4O — CID 165451286

IUPAC(1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine
SMILESCOC[C@@H](N)c1cnnn1CC(F)F
InChIInChI=1S/C7H12F2N4O/c1-14-4-5(10)6-2-11-12-13(6)3-7(8)9/h2,5,7H,3-4,10H2,1H3/t5-/m1/s1
InChIKeyNEWDIECBIDMGFW-RXMQYKEDSA-N
MW206.20 g/mol
LogP0.19
Rot. Bonds5

About (1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine

(1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine (PubChem CID 165451286) has the molecular formula C7H12F2N4O and a molecular weight of 206.20 g/mol. Its IUPAC name is (1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine
PubChem CID165451286
Molecular FormulaC7H12F2N4O
Molecular Weight206.20 g/mol
Exact Mass206.10
IUPAC Name(1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine
SMILESCOC[C@@H](N)c1cnnn1CC(F)F
InChIInChI=1S/C7H12F2N4O/c1-14-4-5(10)6-2-11-12-13(6)3-7(8)9/h2,5,7H,3-4,10H2,1H3/t5-/m1/s1
InChIKeyNEWDIECBIDMGFW-RXMQYKEDSA-N
XLogP0.19
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine?
The IUPAC name of (1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine (CID 165451286) is (1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine.
What is the SMILES notation for (1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine?
The canonical SMILES for (1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine is COC[C@@H](N)c1cnnn1CC(F)F.
What is the InChIKey of (1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine?
The InChIKey is NEWDIECBIDMGFW-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H12F2N4O/c1-14-4-5(10)6-2-11-12-13(6)3-7(8)9/h2,5,7H,3-4,10H2,1H3/t5-/m1/s1.
What are the key properties of (1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine?
(1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine has a molecular weight of 206.20 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(2,2-difluoroethyl)triazol-4-yl]-2-methoxyethanamine is sourced from PubChem (CID 165451286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).