1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate

C13H9F6NO5 — CID 11057803

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9F6NO5/c1-6(9(21)7-2-4-8(5-3-7)20(23)24)10(22)25-11(12(14,15)16)13(17,18)19/h2-5,9,11,21H,1H2/t9-/m0/s1
InChIKeyRLYGZLDMARYXLP-VIFPVBQESA-N
MW373.21 g/mol
LogP3.22
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate (PubChem CID 11057803) has the molecular formula C13H9F6NO5 and a molecular weight of 373.21 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
PubChem CID11057803
Molecular FormulaC13H9F6NO5
Molecular Weight373.21 g/mol
Exact Mass373.04
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9F6NO5/c1-6(9(21)7-2-4-8(5-3-7)20(23)24)10(22)25-11(12(14,15)16)13(17,18)19/h2-5,9,11,21H,1H2/t9-/m0/s1
InChIKeyRLYGZLDMARYXLP-VIFPVBQESA-N
XLogP3.22
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 11482110
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CID 98422
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CID 10868319
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CID 10868320
CID 10868320
CID 11368377
CID 11368377
CID 11817580
CID 11817580
CID 54577183
CID 54577183
CID 54772041
CID 54772041
CID 54772042
CID 54772042
CID 816783
CID 816783
CID 816785
CID 816785

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate (CID 11057803) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is RLYGZLDMARYXLP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H9F6NO5/c1-6(9(21)7-2-4-8(5-3-7)20(23)24)10(22)25-11(12(14,15)16)13(17,18)19/h2-5,9,11,21H,1H2/t9-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 373.21 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 11057803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).