(4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine

C10H8BrF3N2O — CID 59323719

IUPAC(4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](c2ccc(Br)cc2C(F)(F)F)CO1
InChIInChI=1S/C10H8BrF3N2O/c11-5-1-2-6(7(3-5)10(12,13)14)8-4-17-9(15)16-8/h1-3,8H,4H2,(H2,15,16)/t8-/m1/s1
InChIKeyXMELFJRPXIQHLM-MRVPVSSYSA-N
MW309.09 g/mol
LogP2.85
Rot. Bonds1

About (4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 59323719) has the molecular formula C10H8BrF3N2O and a molecular weight of 309.09 g/mol. Its IUPAC name is (4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID59323719
Molecular FormulaC10H8BrF3N2O
Molecular Weight309.09 g/mol
Exact Mass307.98
IUPAC Name(4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](c2ccc(Br)cc2C(F)(F)F)CO1
InChIInChI=1S/C10H8BrF3N2O/c11-5-1-2-6(7(3-5)10(12,13)14)8-4-17-9(15)16-8/h1-3,8H,4H2,(H2,15,16)/t8-/m1/s1
InChIKeyXMELFJRPXIQHLM-MRVPVSSYSA-N
XLogP2.85
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.09
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

RO-5263397
CID 56835991
(S)-4-(4-Bromophenyl)-4,5-dihydrooxazol-2-amine
CID 24966115
(4S)-4-(4-bromophenyl)-4-methyl-5H-1,3-oxazol-2-amine
CID 59323826
(4S)-4-[2-(3-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 24967912
(4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 59323817
(4S)-4-(2-bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 59323890
(RS)-4-(4-bromo-phenyl)-4,5-dihydro-oxazol-2-ylamine
CID 59323892
(4S)-4-(3-bromo-2,4-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 24966112
(4S)-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 24966822
(4S)-4-[5-fluoro-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 59323624
4-[4-Bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 59323647
4-(2-Bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 59323673

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 59323719) is (4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](c2ccc(Br)cc2C(F)(F)F)CO1.
What is the InChIKey of (4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is XMELFJRPXIQHLM-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O/c11-5-1-2-6(7(3-5)10(12,13)14)8-4-17-9(15)16-8/h1-3,8H,4H2,(H2,15,16)/t8-/m1/s1.
What are the key properties of (4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 309.09 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 59323719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).