4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline

C12H15FN2O — CID 162625163

IUPAC4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESCC(C)[C@H]1COC(c2cc(F)ccc2N)=N1
InChIInChI=1S/C12H15FN2O/c1-7(2)11-6-16-12(15-11)9-5-8(13)3-4-10(9)14/h3-5,7,11H,6,14H2,1-2H3/t11-/m1/s1
InChIKeyNGNKSBKJCQTSHP-LLVKDONJSA-N
MW222.26 g/mol
LogP2.21
Rot. Bonds2

About 4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline

4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline (PubChem CID 162625163) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline
PubChem CID162625163
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESCC(C)[C@H]1COC(c2cc(F)ccc2N)=N1
InChIInChI=1S/C12H15FN2O/c1-7(2)11-6-16-12(15-11)9-5-8(13)3-4-10(9)14/h3-5,7,11H,6,14H2,1-2H3/t11-/m1/s1
InChIKeyNGNKSBKJCQTSHP-LLVKDONJSA-N
XLogP2.21
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Aminophenyl)-2-oxazoline
CID 423937
3-Fluoro-2-(methoxymethyl)aniline
CID 63331648
2-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)aniline
CID 10583839
2-(4,5-Dihydro-1,3-oxazol-2-yl)aniline
CID 10702136
4-Fluoro-2-(methoxymethyl)aniline hydrochloride
CID 75481190
2-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)-N-(2-fluorophenyl)-aniline
CID 129855615
N-[2-[5-(fluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]acetamide
CID 154713500
4-Fluoro-2-[(4s)-4-t-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline
CID 162625169
4-Fluoro-2-[(4s)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-aniline
CID 162625183
Bis[2-((4S)-4,5-dihydro-4-isopropyloxazol-2-yl)phenyl]amine
CID 11003687
(R)-N-(2-(4-isopropyl-4,5-dihydrooxazol-2-yl)-6-methylphenyl)methanesulfonamide
CID 11340796
(S)-N-(2-(4-isopropyl-4,5-dihydrooxazol-2-yl)-6-methylphenyl)methanesulfonamide
CID 11380924

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The IUPAC name of 4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline (CID 162625163) is 4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline.
What is the SMILES notation for 4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The canonical SMILES for 4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline is CC(C)[C@H]1COC(c2cc(F)ccc2N)=N1.
What is the InChIKey of 4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The InChIKey is NGNKSBKJCQTSHP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-7(2)11-6-16-12(15-11)9-5-8(13)3-4-10(9)14/h3-5,7,11H,6,14H2,1-2H3/t11-/m1/s1.
What are the key properties of 4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline has a molecular weight of 222.26 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline is sourced from PubChem (CID 162625163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).