(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine

C16H19BrFN3O — CID 129001372

IUPAC(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
SMILESCn1ccnc1[C@H]1OCCC[C@@H]1NCc1cc(Br)ccc1F
InChIInChI=1S/C16H19BrFN3O/c1-21-7-6-19-16(21)15-14(3-2-8-22-15)20-10-11-9-12(17)4-5-13(11)18/h4-7,9,14-15,20H,2-3,8,10H2,1H3/t14-,15-/m0/s1
InChIKeyCQWYHFHXNHXGQD-GJZGRUSLSA-N
MW368.25 g/mol
LogP3.33
Rot. Bonds4

About (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine

(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine (PubChem CID 129001372) has the molecular formula C16H19BrFN3O and a molecular weight of 368.25 g/mol. Its IUPAC name is (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
PubChem CID129001372
Molecular FormulaC16H19BrFN3O
Molecular Weight368.25 g/mol
Exact Mass367.07
IUPAC Name(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
SMILESCn1ccnc1[C@H]1OCCC[C@@H]1NCc1cc(Br)ccc1F
InChIInChI=1S/C16H19BrFN3O/c1-21-7-6-19-16(21)15-14(3-2-8-22-15)20-10-11-9-12(17)4-5-13(11)18/h4-7,9,14-15,20H,2-3,8,10H2,1H3/t14-,15-/m0/s1
InChIKeyCQWYHFHXNHXGQD-GJZGRUSLSA-N
XLogP3.33
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128993709
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]oxan-3-amine
CID 128992705
(2S,3S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128996194
(2S,3S)-N-(1H-indol-7-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128965783
(2S,3S)-N-(1-benzothiophen-2-ylmethyl)-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128971716
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]oxan-3-amine
CID 154738050
(2S,3S)-2-(1-methylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine
CID 128991372
(2S,3S)-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 129474459
(2S,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine
CID 128976408
(2S,3S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128992415
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]oxan-3-amine
CID 128973094
(2S,3S)-N-(1H-indol-4-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine
CID 128976373

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine?
The IUPAC name of (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine (CID 129001372) is (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine.
What is the SMILES notation for (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine?
The canonical SMILES for (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine is Cn1ccnc1[C@H]1OCCC[C@@H]1NCc1cc(Br)ccc1F.
What is the InChIKey of (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine?
The InChIKey is CQWYHFHXNHXGQD-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H19BrFN3O/c1-21-7-6-19-16(21)15-14(3-2-8-22-15)20-10-11-9-12(17)4-5-13(11)18/h4-7,9,14-15,20H,2-3,8,10H2,1H3/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine?
(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine has a molecular weight of 368.25 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine is sourced from PubChem (CID 129001372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).