1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene

C12H16FN3O2 — CID 59154888

IUPAC1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene
SMILESCOCc1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C12H16FN3O2/c1-17-8-9-3-5-10(6-4-9)12(18-2)11(7-13)15-16-14/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyYUFOVUXHQZJALZ-VXGBXAGGSA-N
MW253.28 g/mol
LogP3.17
Rot. Bonds7

About 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene (PubChem CID 59154888) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene
PubChem CID59154888
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene
SMILESCOCc1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C12H16FN3O2/c1-17-8-9-3-5-10(6-4-9)12(18-2)11(7-13)15-16-14/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyYUFOVUXHQZJALZ-VXGBXAGGSA-N
XLogP3.17
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene?
The IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene (CID 59154888) is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene.
What is the SMILES notation for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene?
The canonical SMILES for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene is COCc1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene?
The InChIKey is YUFOVUXHQZJALZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-17-8-9-3-5-10(6-4-9)12(18-2)11(7-13)15-16-14/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene?
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene has a molecular weight of 253.28 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene is sourced from PubChem (CID 59154888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).