(4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C12H15FN2O — CID 24967909

IUPAC(4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCc1cc(CC[C@H]2COC(N)=N2)ccc1F
InChIInChI=1S/C12H15FN2O/c1-8-6-9(3-5-11(8)13)2-4-10-7-16-12(14)15-10/h3,5-6,10H,2,4,7H2,1H3,(H2,14,15)/t10-/m0/s1
InChIKeyFFJCLICQEDHMJS-JTQLQIEISA-N
MW222.26 g/mol
LogP1.78
Rot. Bonds3

About (4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 24967909) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is (4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID24967909
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name(4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCc1cc(CC[C@H]2COC(N)=N2)ccc1F
InChIInChI=1S/C12H15FN2O/c1-8-6-9(3-5-11(8)13)2-4-10-7-16-12(14)15-10/h3,5-6,10H,2,4,7H2,1H3,(H2,14,15)/t10-/m0/s1
InChIKeyFFJCLICQEDHMJS-JTQLQIEISA-N
XLogP1.78
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-4-((S)-2-Phenyl-butyl)-4,5-dihydro-oxazol-2-ylamine
CID 24963286
(4S)-4-(2-phenylethyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 59824833
(S)-Rexamino
CID 11116360
(4S)-4,5-Dihydro-4-[(2R)-2-phenylbutyl]-2-oxazolamine
CID 24963287
(S)-4-Benzyl-4,5-dihydrooxazol-2-amine
CID 54333224
RO-5263397
CID 56835991
(S)-4-(3-Fluorophenyl)-4,5-dihydrooxazol-2-amine
CID 59323617
(4S)-4-(3-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 59323798
(4S)-4-[(2R)-2-phenylpropyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 59323844
(4S)-4-[(2S)-2-phenylpropyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 59323854
(4S)-4-(naphthalen-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 24871531
(4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]-5H-1,3-oxazol-2-amine
CID 24966827

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 24967909) is (4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine is Cc1cc(CC[C@H]2COC(N)=N2)ccc1F.
What is the InChIKey of (4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is FFJCLICQEDHMJS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15FN2O/c1-8-6-9(3-5-11(8)13)2-4-10-7-16-12(14)15-10/h3,5-6,10H,2,4,7H2,1H3,(H2,14,15)/t10-/m0/s1.
What are the key properties of (4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 222.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(4-fluoro-3-methylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 24967909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).