(2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine

C16H19BrFN3O — CID 128976477

IUPAC(2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine
SMILESCCn1ccnc1[C@H]1OCC[C@@H]1NCc1ccc(F)cc1Br
InChIInChI=1S/C16H19BrFN3O/c1-2-21-7-6-19-16(21)15-14(5-8-22-15)20-10-11-3-4-12(18)9-13(11)17/h3-4,6-7,9,14-15,20H,2,5,8,10H2,1H3/t14-,15-/m0/s1
InChIKeyPAOKHCDZCBMKBI-GJZGRUSLSA-N
MW368.25 g/mol
LogP3.42
Rot. Bonds5

About (2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine

(2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine (PubChem CID 128976477) has the molecular formula C16H19BrFN3O and a molecular weight of 368.25 g/mol. Its IUPAC name is (2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine
PubChem CID128976477
Molecular FormulaC16H19BrFN3O
Molecular Weight368.25 g/mol
Exact Mass367.07
IUPAC Name(2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine
SMILESCCn1ccnc1[C@H]1OCC[C@@H]1NCc1ccc(F)cc1Br
InChIInChI=1S/C16H19BrFN3O/c1-2-21-7-6-19-16(21)15-14(5-8-22-15)20-10-11-3-4-12(18)9-13(11)17/h3-4,6-7,9,14-15,20H,2,5,8,10H2,1H3/t14-,15-/m0/s1
InChIKeyPAOKHCDZCBMKBI-GJZGRUSLSA-N
XLogP3.42
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.42
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-ethylimidazol-2-yl)-N-[(5-methyl-2-pyridinyl)methyl]oxolan-3-amine
CID 128976336
[5-[[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]amino]methyl]furan-2-yl]methanol
CID 128970916
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]oxolan-3-amine
CID 128967905
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]-5-fluoropyrimidin-2-amine
CID 128967819
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(4-methylsulfinylphenyl)methyl]oxolan-3-amine
CID 128976649
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine
CID 129333898
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-3-amine
CID 128976628
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine
CID 129001362
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]-3,5-difluoropyridine-2-carboxamide
CID 128989734
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 128977696
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-(imidazo[1,2-a]pyridin-5-ylmethyl)oxan-3-amine
CID 128971761

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine?
The IUPAC name of (2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine (CID 128976477) is (2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine.
What is the SMILES notation for (2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine?
The canonical SMILES for (2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine is CCn1ccnc1[C@H]1OCC[C@@H]1NCc1ccc(F)cc1Br.
What is the InChIKey of (2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine?
The InChIKey is PAOKHCDZCBMKBI-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H19BrFN3O/c1-2-21-7-6-19-16(21)15-14(5-8-22-15)20-10-11-3-4-12(18)9-13(11)17/h3-4,6-7,9,14-15,20H,2,5,8,10H2,1H3/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine?
(2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine has a molecular weight of 368.25 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine is sourced from PubChem (CID 128976477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).