1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate

C15H13F6NO5 — CID 11143860

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate
SMILESCO/C(O)=C(/C(=O)Nc1ccc(C)cc1)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H13F6NO5/c1-7-3-5-8(6-4-7)22-10(23)9(11(24)26-2)12(25)27-13(14(16,17)18)15(19,20)21/h3-6,13,24H,1-2H3,(H,22,23)/b11-9-
InChIKeyTWXHTWJVIYHVER-LUAWRHEFSA-N
MW401.26 g/mol
LogP3.39
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate

1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate (PubChem CID 11143860) has the molecular formula C15H13F6NO5 and a molecular weight of 401.26 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate
PubChem CID11143860
Molecular FormulaC15H13F6NO5
Molecular Weight401.26 g/mol
Exact Mass401.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate
SMILESCO/C(O)=C(/C(=O)Nc1ccc(C)cc1)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H13F6NO5/c1-7-3-5-8(6-4-7)22-10(23)9(11(24)26-2)12(25)27-13(14(16,17)18)15(19,20)21/h3-6,13,24H,1-2H3,(H,22,23)/b11-9-
InChIKeyTWXHTWJVIYHVER-LUAWRHEFSA-N
XLogP3.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxy-N-phenylprop-2-enamide
CID 23628806
[(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate
CID 91200524
methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate
CID 177435983
N'-(4-ethoxyphenyl)-N-(4-methylphenyl)oxamide
CID 44995934
2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid
CID 62626914
N-(4-methylphenyl)acetamide
CID 7684
2-methyl-N-(4-methylphenyl)-3-sulfanylprop-2-enamide
CID 88971335
2,2-difluoro-N-(4-methylphenyl)-3-oxobutanamide
CID 102107594
methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate
CID 43623171
1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 10871324
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
2-methoxy-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 75835932

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate (CID 11143860) is 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate is CO/C(O)=C(/C(=O)Nc1ccc(C)cc1)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 (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate?
The InChIKey is TWXHTWJVIYHVER-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H13F6NO5/c1-7-3-5-8(6-4-7)22-10(23)9(11(24)26-2)12(25)27-13(14(16,17)18)15(19,20)21/h3-6,13,24H,1-2H3,(H,22,23)/b11-9-.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate?
1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate has a molecular weight of 401.26 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 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 (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate is sourced from PubChem (CID 11143860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).