cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C18H17F4NO3 — CID 88558868

IUPACcis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC/C(C#N)=C\[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(CO)c(F)c2F)C1(C)C
InChIInChI=1S/C18H17F4NO3/c1-8(5-23)4-11-12(18(11,2)3)17(25)26-7-10-15(21)13(19)9(6-24)14(20)16(10)22/h4,11-12,24H,6-7H2,1-3H3/b8-4+/t11-,12+/m1/s1
InChIKeyNCDSXBHBYVMRIZ-QHSOFBSUSA-N
MW371.33 g/mol
LogP3.52
Rot. Bonds5

About cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88558868) has the molecular formula C18H17F4NO3 and a molecular weight of 371.33 g/mol. Its IUPAC name is cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88558868
Molecular FormulaC18H17F4NO3
Molecular Weight371.33 g/mol
Exact Mass371.11
IUPAC Namecis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC/C(C#N)=C\[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(CO)c(F)c2F)C1(C)C
InChIInChI=1S/C18H17F4NO3/c1-8(5-23)4-11-12(18(11,2)3)17(25)26-7-10-15(21)13(19)9(6-24)14(20)16(10)22/h4,11-12,24H,6-7H2,1-3H3/b8-4+/t11-,12+/m1/s1
InChIKeyNCDSXBHBYVMRIZ-QHSOFBSUSA-N
XLogP3.52
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 88558868) is cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C/C(C#N)=C\[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(CO)c(F)c2F)C1(C)C.
What is the InChIKey of cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is NCDSXBHBYVMRIZ-QHSOFBSUSA-N. The full InChI is InChI=1S/C18H17F4NO3/c1-8(5-23)4-11-12(18(11,2)3)17(25)26-7-10-15(21)13(19)9(6-24)14(20)16(10)22/h4,11-12,24H,6-7H2,1-3H3/b8-4+/t11-,12+/m1/s1.
What are the key properties of cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 371.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88558868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).