(1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol

C15H17BrF2N2O2 — CID 90253346

IUPAC(1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol
SMILESCc1noc(C)c1[C@H](O)C[C@](C)(N)c1cc(Br)c(F)cc1F
InChIInChI=1S/C15H17BrF2N2O2/c1-7-14(8(2)22-20-7)13(21)6-15(3,19)9-4-10(16)12(18)5-11(9)17/h4-5,13,21H,6,19H2,1-3H3/t13-,15+/m1/s1
InChIKeyGGOXJYKPRVPCQX-HIFRSBDPSA-N
MW375.21 g/mol
LogP3.63
Rot. Bonds4

About (1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol

(1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol (PubChem CID 90253346) has the molecular formula C15H17BrF2N2O2 and a molecular weight of 375.21 g/mol. Its IUPAC name is (1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol.

Molecular Properties

Compound Name(1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol
PubChem CID90253346
Molecular FormulaC15H17BrF2N2O2
Molecular Weight375.21 g/mol
Exact Mass374.04
IUPAC Name(1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol
SMILESCc1noc(C)c1[C@H](O)C[C@](C)(N)c1cc(Br)c(F)cc1F
InChIInChI=1S/C15H17BrF2N2O2/c1-7-14(8(2)22-20-7)13(21)6-15(3,19)9-4-10(16)12(18)5-11(9)17/h4-5,13,21H,6,19H2,1-3H3/t13-,15+/m1/s1
InChIKeyGGOXJYKPRVPCQX-HIFRSBDPSA-N
XLogP3.63
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol?
The IUPAC name of (1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol (CID 90253346) is (1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol.
What is the SMILES notation for (1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol?
The canonical SMILES for (1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol is Cc1noc(C)c1[C@H](O)C[C@](C)(N)c1cc(Br)c(F)cc1F.
What is the InChIKey of (1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol?
The InChIKey is GGOXJYKPRVPCQX-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H17BrF2N2O2/c1-7-14(8(2)22-20-7)13(21)6-15(3,19)9-4-10(16)12(18)5-11(9)17/h4-5,13,21H,6,19H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of (1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol?
(1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol has a molecular weight of 375.21 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol is sourced from PubChem (CID 90253346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).