(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol

C18H16F2N2O4 — CID 146539722

IUPAC(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol
SMILESOC[C@@H](Nc1noc2c(F)c(F)c(C3OCCO3)cc12)c1ccccc1
InChIInChI=1S/C18H16F2N2O4/c19-14-11(18-24-6-7-25-18)8-12-16(15(14)20)26-22-17(12)21-13(9-23)10-4-2-1-3-5-10/h1-5,8,13,18,23H,6-7,9H2,(H,21,22)/t13-/m1/s1
InChIKeyZUUIEDVPMZAYDH-CYBMUJFWSA-N
MW362.33 g/mol
LogP3.30
Rot. Bonds5

About (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol

(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol (PubChem CID 146539722) has the molecular formula C18H16F2N2O4 and a molecular weight of 362.33 g/mol. Its IUPAC name is (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol
PubChem CID146539722
Molecular FormulaC18H16F2N2O4
Molecular Weight362.33 g/mol
Exact Mass362.11
IUPAC Name(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol
SMILESOC[C@@H](Nc1noc2c(F)c(F)c(C3OCCO3)cc12)c1ccccc1
InChIInChI=1S/C18H16F2N2O4/c19-14-11(18-24-6-7-25-18)8-12-16(15(14)20)26-22-17(12)21-13(9-23)10-4-2-1-3-5-10/h1-5,8,13,18,23H,6-7,9H2,(H,21,22)/t13-/m1/s1
InChIKeyZUUIEDVPMZAYDH-CYBMUJFWSA-N
XLogP3.30
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol with MolForge

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Related Compounds

(2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol
CID 146499692
(3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid
CID 155658180
3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol
CID 123720855
3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one
CID 146499721
5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide
CID 90293236
2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol
CID 103079907
2-[(3-methylquinolin-2-yl)amino]-2-phenylethanol
CID 63228896
2-phenyl-2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethanol
CID 79504547
2-[(7-aminoquinazolin-4-yl)amino]-2-phenylethanol
CID 65336697
6-[(2-hydroxy-1-phenylethyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 63183154
2-anilino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61046992
(2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol
CID 95179696

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol (CID 146539722) is (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol is OC[C@@H](Nc1noc2c(F)c(F)c(C3OCCO3)cc12)c1ccccc1.
What is the InChIKey of (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol?
The InChIKey is ZUUIEDVPMZAYDH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16F2N2O4/c19-14-11(18-24-6-7-25-18)8-12-16(15(14)20)26-22-17(12)21-13(9-23)10-4-2-1-3-5-10/h1-5,8,13,18,23H,6-7,9H2,(H,21,22)/t13-/m1/s1.
What are the key properties of (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol?
(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol has a molecular weight of 362.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol is sourced from PubChem (CID 146539722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).