1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate

C14H11F6NO4 — CID 138964962

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESC=C(NC(=O)OCc1ccccc1)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H11F6NO4/c1-8(10(22)25-11(13(15,16)17)14(18,19)20)21-12(23)24-7-9-5-3-2-4-6-9/h2-6,11H,1,7H2,(H,21,23)
InChIKeyCGOLDWZDAGVUOM-UHFFFAOYSA-N
MW371.23 g/mol
LogP3.46
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate (PubChem CID 138964962) has the molecular formula C14H11F6NO4 and a molecular weight of 371.23 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate
PubChem CID138964962
Molecular FormulaC14H11F6NO4
Molecular Weight371.23 g/mol
Exact Mass371.06
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESC=C(NC(=O)OCc1ccccc1)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H11F6NO4/c1-8(10(22)25-11(13(15,16)17)14(18,19)20)21-12(23)24-7-9-5-3-2-4-6-9/h2-6,11H,1,7H2,(H,21,23)
InChIKeyCGOLDWZDAGVUOM-UHFFFAOYSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate (CID 138964962) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate is C=C(NC(=O)OCc1ccccc1)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate?
The InChIKey is CGOLDWZDAGVUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6NO4/c1-8(10(22)25-11(13(15,16)17)14(18,19)20)21-12(23)24-7-9-5-3-2-4-6-9/h2-6,11H,1,7H2,(H,21,23).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate has a molecular weight of 371.23 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 138964962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).