6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid

C17H20F3NO4 — CID 78088561

IUPAC6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid
SMILESCC(C)(C)OC(=O)NC(CC=C(c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-13(14(22)23)10-9-12(17(18,19)20)11-7-5-4-6-8-11/h4-9,13H,10H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyCTJBYKCSBWJPAE-UHFFFAOYSA-N
MW359.34 g/mol
LogP4.00
Rot. Bonds5

About 6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid

6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid (PubChem CID 78088561) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid
PubChem CID78088561
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid
SMILESCC(C)(C)OC(=O)NC(CC=C(c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-13(14(22)23)10-9-12(17(18,19)20)11-7-5-4-6-8-11/h4-9,13H,10H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyCTJBYKCSBWJPAE-UHFFFAOYSA-N
XLogP4.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid?
The IUPAC name of 6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid (CID 78088561) is 6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid.
What is the SMILES notation for 6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid?
The canonical SMILES for 6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid is CC(C)(C)OC(=O)NC(CC=C(c1ccccc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid?
The InChIKey is CTJBYKCSBWJPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-13(14(22)23)10-9-12(17(18,19)20)11-7-5-4-6-8-11/h4-9,13H,10H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid?
6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid has a molecular weight of 359.34 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoic acid is sourced from PubChem (CID 78088561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).