(4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine

C9H7BrF2N2O — CID 24966112

IUPAC(4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](c2ccc(F)c(Br)c2F)CO1
InChIInChI=1S/C9H7BrF2N2O/c10-7-5(11)2-1-4(8(7)12)6-3-15-9(13)14-6/h1-2,6H,3H2,(H2,13,14)/t6-/m1/s1
InChIKeyOIWSSWASUSOGLR-ZCFIWIBFSA-N
MW277.07 g/mol
LogP2.11
Rot. Bonds1

About (4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 24966112) has the molecular formula C9H7BrF2N2O and a molecular weight of 277.07 g/mol. Its IUPAC name is (4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID24966112
Molecular FormulaC9H7BrF2N2O
Molecular Weight277.07 g/mol
Exact Mass275.97
IUPAC Name(4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](c2ccc(F)c(Br)c2F)CO1
InChIInChI=1S/C9H7BrF2N2O/c10-7-5(11)2-1-4(8(7)12)6-3-15-9(13)14-6/h1-2,6H,3H2,(H2,13,14)/t6-/m1/s1
InChIKeyOIWSSWASUSOGLR-ZCFIWIBFSA-N
XLogP2.11
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine (CID 24966112) is (4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](c2ccc(F)c(Br)c2F)CO1.
What is the InChIKey of (4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is OIWSSWASUSOGLR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H7BrF2N2O/c10-7-5(11)2-1-4(8(7)12)6-3-15-9(13)14-6/h1-2,6H,3H2,(H2,13,14)/t6-/m1/s1.
What are the key properties of (4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 277.07 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 24966112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).