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

C14H15ClF2N2O — CID 101112396

IUPAC(Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine
SMILESC[C@H](N/C(=C\C1=NCCO1)C(F)(F)Cl)c1ccccc1
InChIInChI=1S/C14H15ClF2N2O/c1-10(11-5-3-2-4-6-11)19-12(14(15,16)17)9-13-18-7-8-20-13/h2-6,9-10,19H,7-8H2,1H3/b12-9-/t10-/m0/s1
InChIKeyAPILLUPUIWIMNS-JMZICWNOSA-N
MW300.74 g/mol
LogP3.48
Rot. Bonds5

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

(Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine (PubChem CID 101112396) has the molecular formula C14H15ClF2N2O and a molecular weight of 300.74 g/mol. Its IUPAC name is (Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine.

Molecular Properties

Compound Name(Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine
PubChem CID101112396
Molecular FormulaC14H15ClF2N2O
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Name(Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine
SMILESC[C@H](N/C(=C\C1=NCCO1)C(F)(F)Cl)c1ccccc1
InChIInChI=1S/C14H15ClF2N2O/c1-10(11-5-3-2-4-6-11)19-12(14(15,16)17)9-13-18-7-8-20-13/h2-6,9-10,19H,7-8H2,1H3/b12-9-/t10-/m0/s1
InChIKeyAPILLUPUIWIMNS-JMZICWNOSA-N
XLogP3.48
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine with MolForge

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Related Compounds

(Z)-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3,3-trifluoro-N-(1-phenylethyl)prop-1-en-2-amine
CID 10850598
(2R)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine
CID 101112409
(2S)-1-chloro-3-(4,5-dihydro-1,3-oxazol-2-yl)-1,1-difluoro-N-[(1S)-1-phenylethyl]propan-2-amine
CID 101112410
(Z)-1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenamine
CID 101241172
(Z)-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3,3-trifluoro-N-[(1R)-1-phenylethyl]prop-1-en-2-amine
CID 102061812
(Z)-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3,3-trifluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine
CID 102061813
(Z)-2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenyl-N-[(1S)-1-phenylethyl]prop-1-en-1-amine
CID 10590786
(Z)-2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenyl-N-(1-phenylethyl)ethenamine
CID 10637407
N-[(Z)-2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]cyclohexanamine
CID 10730783
(Z)-2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenyl-N-(1-phenylethyl)prop-1-en-1-amine
CID 10828491
(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenyl-N-[(1S)-1-phenylethyl]ethenamine
CID 101087446
(Z)-2-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenyl-N-[(1S)-1-phenylethyl]ethenamine
CID 10708799

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine?
The IUPAC name of (Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine (CID 101112396) is (Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine.
What is the SMILES notation for (Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine?
The canonical SMILES for (Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine is C[C@H](N/C(=C\C1=NCCO1)C(F)(F)Cl)c1ccccc1.
What is the InChIKey of (Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine?
The InChIKey is APILLUPUIWIMNS-JMZICWNOSA-N. The full InChI is InChI=1S/C14H15ClF2N2O/c1-10(11-5-3-2-4-6-11)19-12(14(15,16)17)9-13-18-7-8-20-13/h2-6,9-10,19H,7-8H2,1H3/b12-9-/t10-/m0/s1.
What are the key properties of (Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine?
(Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine has a molecular weight of 300.74 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3-difluoro-N-[(1S)-1-phenylethyl]prop-1-en-2-amine is sourced from PubChem (CID 101112396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).