(2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine

C14H17ClF2N2O — CID 101112410

IUPAC(2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine
SMILESC[C@H](N[C@@H](CC1=NCCO1)C(F)(F)Cl)c1ccccc1
InChIInChI=1S/C14H17ClF2N2O/c1-10(11-5-3-2-4-6-11)19-12(14(15,16)17)9-13-18-7-8-20-13/h2-6,10,12,19H,7-9H2,1H3/t10-,12-/m0/s1
InChIKeyTZKLLQZDADJPMJ-JQWIXIFHSA-N
MW302.75 g/mol
LogP3.36
Rot. Bonds6

About (2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine

(2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine (PubChem CID 101112410) has the molecular formula C14H17ClF2N2O and a molecular weight of 302.75 g/mol. Its IUPAC name is (2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine
PubChem CID101112410
Molecular FormulaC14H17ClF2N2O
Molecular Weight302.75 g/mol
Exact Mass302.10
IUPAC Name(2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine
SMILESC[C@H](N[C@@H](CC1=NCCO1)C(F)(F)Cl)c1ccccc1
InChIInChI=1S/C14H17ClF2N2O/c1-10(11-5-3-2-4-6-11)19-12(14(15,16)17)9-13-18-7-8-20-13/h2-6,10,12,19H,7-9H2,1H3/t10-,12-/m0/s1
InChIKeyTZKLLQZDADJPMJ-JQWIXIFHSA-N
XLogP3.36
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine?
The IUPAC name of (2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine (CID 101112410) is (2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine.
What is the SMILES notation for (2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine?
The canonical SMILES for (2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine is C[C@H](N[C@@H](CC1=NCCO1)C(F)(F)Cl)c1ccccc1.
What is the InChIKey of (2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine?
The InChIKey is TZKLLQZDADJPMJ-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H17ClF2N2O/c1-10(11-5-3-2-4-6-11)19-12(14(15,16)17)9-13-18-7-8-20-13/h2-6,10,12,19H,7-9H2,1H3/t10-,12-/m0/s1.
What are the key properties of (2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine?
(2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine has a molecular weight of 302.75 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine is sourced from PubChem (CID 101112410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).