2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate

C14H16Cl2FNO5 — CID 58631122

IUPAC2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate
SMILESO=C(OCCO)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C14H16Cl2FNO5/c15-12(16)13(21)18-10(7-17)11(20)8-1-3-9(4-2-8)14(22)23-6-5-19/h1-4,10-12,19-20H,5-7H2,(H,18,21)/t10-,11-/m1/s1
InChIKeyWOOBHRNBLJYDFQ-GHMZBOCLSA-N
MW368.19 g/mol
LogP1.13
Rot. Bonds8

About 2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate

2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate (PubChem CID 58631122) has the molecular formula C14H16Cl2FNO5 and a molecular weight of 368.19 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate
PubChem CID58631122
Molecular FormulaC14H16Cl2FNO5
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC Name2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate
SMILESO=C(OCCO)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C14H16Cl2FNO5/c15-12(16)13(21)18-10(7-17)11(20)8-1-3-9(4-2-8)14(22)23-6-5-19/h1-4,10-12,19-20H,5-7H2,(H,18,21)/t10-,11-/m1/s1
InChIKeyWOOBHRNBLJYDFQ-GHMZBOCLSA-N
XLogP1.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate
CID 58631060
4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid
CID 58631113
N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 58631081
N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide
CID 58631161
2,2-dichloro-N-[1-(4-chlorophenyl)-1,3-dihydroxypropan-2-yl]acetamide
CID 23274982
2,2-dichloro-N-[1-[4-(6-chloropyridazin-3-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide
CID 23570506
N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 88924293
N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 123867789
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide
CID 58631139
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
CID 58631088
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide
CID 77465563
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-pyridazin-3-ylphenyl)propan-2-yl]acetamide
CID 10150184

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate?
The IUPAC name of 2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate (CID 58631122) is 2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate.
What is the SMILES notation for 2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate?
The canonical SMILES for 2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate is O=C(OCCO)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of 2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate?
The InChIKey is WOOBHRNBLJYDFQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H16Cl2FNO5/c15-12(16)13(21)18-10(7-17)11(20)8-1-3-9(4-2-8)14(22)23-6-5-19/h1-4,10-12,19-20H,5-7H2,(H,18,21)/t10-,11-/m1/s1.
What are the key properties of 2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate?
2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate has a molecular weight of 368.19 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate is sourced from PubChem (CID 58631122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).