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

C14H15Cl3FNO4 — CID 58631060

IUPAC2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate
SMILESO=C(OCCCl)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C14H15Cl3FNO4/c15-5-6-23-14(22)9-3-1-8(2-4-9)11(20)10(7-18)19-13(21)12(16)17/h1-4,10-12,20H,5-7H2,(H,19,21)/t10-,11-/m1/s1
InChIKeyKIRPRRFUWWSRGW-GHMZBOCLSA-N
MW386.63 g/mol
LogP2.37
Rot. Bonds8

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

2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate (PubChem CID 58631060) has the molecular formula C14H15Cl3FNO4 and a molecular weight of 386.63 g/mol. Its IUPAC name is 2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate.

Molecular Properties

Compound Name2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate
PubChem CID58631060
Molecular FormulaC14H15Cl3FNO4
Molecular Weight386.63 g/mol
Exact Mass385.01
IUPAC Name2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate
SMILESO=C(OCCCl)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C14H15Cl3FNO4/c15-5-6-23-14(22)9-3-1-8(2-4-9)11(20)10(7-18)19-13(21)12(16)17/h1-4,10-12,20H,5-7H2,(H,19,21)/t10-,11-/m1/s1
InChIKeyKIRPRRFUWWSRGW-GHMZBOCLSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.63
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate?
The IUPAC name of 2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate (CID 58631060) is 2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate.
What is the SMILES notation for 2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate?
The canonical SMILES for 2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate is O=C(OCCCl)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of 2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate?
The InChIKey is KIRPRRFUWWSRGW-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H15Cl3FNO4/c15-5-6-23-14(22)9-3-1-8(2-4-9)11(20)10(7-18)19-13(21)12(16)17/h1-4,10-12,20H,5-7H2,(H,19,21)/t10-,11-/m1/s1.
What are the key properties of 2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate?
2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate has a molecular weight of 386.63 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate is sourced from PubChem (CID 58631060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).