[4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide

C31H16F12N4O2 — CID 139665622

IUPAC[4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide
SMILESN#CNc1ccc(Oc2ccccc2C(c2ccccc2Oc2ccc(NC#N)cc2C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C31H16F12N4O2/c32-28(33,34)21-13-17(46-15-44)9-11-25(21)48-23-7-3-1-5-19(23)27(30(38,39)40,31(41,42)43)20-6-2-4-8-24(20)49-26-12-10-18(47-16-45)14-22(26)29(35,36)37/h1-14,46-47H
InChIKeyFVRFPKULOQCIKQ-UHFFFAOYSA-N
MW704.47 g/mol
LogP10.51
Rot. Bonds8

About [4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide

[4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide (PubChem CID 139665622) has the molecular formula C31H16F12N4O2 and a molecular weight of 704.47 g/mol. Its IUPAC name is [4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide.

Molecular Properties

Compound Name[4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide
PubChem CID139665622
Molecular FormulaC31H16F12N4O2
Molecular Weight704.47 g/mol
Exact Mass704.11
IUPAC Name[4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide
SMILESN#CNc1ccc(Oc2ccccc2C(c2ccccc2Oc2ccc(NC#N)cc2C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C31H16F12N4O2/c32-28(33,34)21-13-17(46-15-44)9-11-25(21)48-23-7-3-1-5-19(23)27(30(38,39)40,31(41,42)43)20-6-2-4-8-24(20)49-26-12-10-18(47-16-45)14-22(26)29(35,36)37/h1-14,46-47H
InChIKeyFVRFPKULOQCIKQ-UHFFFAOYSA-N
XLogP10.51
TPSA90.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.47
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide?
The IUPAC name of [4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide (CID 139665622) is [4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide.
What is the SMILES notation for [4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide?
The canonical SMILES for [4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide is N#CNc1ccc(Oc2ccccc2C(c2ccccc2Oc2ccc(NC#N)cc2C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of [4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide?
The InChIKey is FVRFPKULOQCIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F12N4O2/c32-28(33,34)21-13-17(46-15-44)9-11-25(21)48-23-7-3-1-5-19(23)27(30(38,39)40,31(41,42)43)20-6-2-4-8-24(20)49-26-12-10-18(47-16-45)14-22(26)29(35,36)37/h1-14,46-47H.
What are the key properties of [4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide?
[4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide has a molecular weight of 704.47 g/mol, XLogP of 10.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide is sourced from PubChem (CID 139665622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).