[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine

C11H15FN4O — CID 59155017

IUPAC[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine
SMILESCO[C@H](c1ccc(CN)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H15FN4O/c1-17-11(10(6-12)15-16-14)9-4-2-8(7-13)3-5-9/h2-5,10-11H,6-7,13H2,1H3/t10-,11-/m1/s1
InChIKeyRMLAKKULBNPDDP-GHMZBOCLSA-N
MW238.27 g/mol
LogP2.48
Rot. Bonds6

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

[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine (PubChem CID 59155017) has the molecular formula C11H15FN4O and a molecular weight of 238.27 g/mol. Its IUPAC name is [4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine
PubChem CID59155017
Molecular FormulaC11H15FN4O
Molecular Weight238.27 g/mol
Exact Mass238.12
IUPAC Name[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine
SMILESCO[C@H](c1ccc(CN)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H15FN4O/c1-17-11(10(6-12)15-16-14)9-4-2-8(7-13)3-5-9/h2-5,10-11H,6-7,13H2,1H3/t10-,11-/m1/s1
InChIKeyRMLAKKULBNPDDP-GHMZBOCLSA-N
XLogP2.48
TPSA84.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-(4-Fluorophenyl)-1-methoxypropan-2-amine--hydrogen chloride (1/1)
CID 3046421
1-(4-Methoxymethylphenyl)ethylamine
CID 591393
SK&F 41407
CID 198225
(4-(Ethoxymethyl)phenyl)methanamine
CID 16784161
[4-(Methoxymethyl)phenyl]methanamine
CID 16790827
[3-Fluoro-4-(methoxymethyl)phenyl]methanamine
CID 20117920
1-[2-Azido-1-(trifluoromethoxy)ethyl]-4-phenylbenzene
CID 141518617
2-Methoxy-2-[4-(trifluoromethyl)phenyl]ethan-1-amine
CID 53276180
1-(2-Fluorophenyl)-1-methoxypropan-2-amine hydrochloride
CID 71758067
2-Methoxy-2-(4-methylphenyl)ethan-1-amine hydrochloride
CID 165851413
(2S,3R)-1,1,1-trifluoro-3-methoxy-3-phenylpropan-2-amine
CID 135030057
(2S,3S)-1,1,1-trifluoro-3-methoxy-3-phenylpropan-2-amine
CID 135044951

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine?
The IUPAC name of [4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine (CID 59155017) is [4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine.
What is the SMILES notation for [4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine?
The canonical SMILES for [4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine is CO[C@H](c1ccc(CN)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of [4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine?
The InChIKey is RMLAKKULBNPDDP-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H15FN4O/c1-17-11(10(6-12)15-16-14)9-4-2-8(7-13)3-5-9/h2-5,10-11H,6-7,13H2,1H3/t10-,11-/m1/s1.
What are the key properties of [4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine?
[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine has a molecular weight of 238.27 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine is sourced from PubChem (CID 59155017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).