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

C9H7F3N2O — CID 24966464

IUPAC(4S)-4-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](c2cc(F)c(F)c(F)c2)CO1
InChIInChI=1S/C9H7F3N2O/c10-5-1-4(2-6(11)8(5)12)7-3-15-9(13)14-7/h1-2,7H,3H2,(H2,13,14)/t7-/m1/s1
InChIKeyBEKYPYLXHFMSDA-SSDOTTSWSA-N
MW216.16 g/mol
LogP1.49
Rot. Bonds1

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

(4S)-4-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 24966464) has the molecular formula C9H7F3N2O and a molecular weight of 216.16 g/mol. Its IUPAC name is (4S)-4-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID24966464
Molecular FormulaC9H7F3N2O
Molecular Weight216.16 g/mol
Exact Mass216.05
IUPAC Name(4S)-4-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](c2cc(F)c(F)c(F)c2)CO1
InChIInChI=1S/C9H7F3N2O/c10-5-1-4(2-6(11)8(5)12)7-3-15-9(13)14-7/h1-2,7H,3H2,(H2,13,14)/t7-/m1/s1
InChIKeyBEKYPYLXHFMSDA-SSDOTTSWSA-N
XLogP1.49
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 51.49
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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Related Compounds

CID 56835991
CID 56835991
CID 59824833
CID 59824833
CID 11116360
CID 11116360
CID 24966828
CID 24966828
CID 54333224
CID 54333224
CID 59323617
CID 59323617
CID 59323758
CID 59323758
CID 59323798
CID 59323798
CID 24966468
CID 24966468
CID 24966827
CID 24966827
CID 24967182
CID 24967182
CID 24967909
CID 24967909

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine (CID 24966464) is (4S)-4-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](c2cc(F)c(F)c(F)c2)CO1.
What is the InChIKey of (4S)-4-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is BEKYPYLXHFMSDA-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H7F3N2O/c10-5-1-4(2-6(11)8(5)12)7-3-15-9(13)14-7/h1-2,7H,3H2,(H2,13,14)/t7-/m1/s1.
What are the key properties of (4S)-4-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 216.16 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 24966464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).