N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide

C22H23F6NO2 — CID 10114592

IUPACN-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide
SMILESCCCCN(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H23F6NO2/c1-2-3-15-29(19(30)14-9-16-7-5-4-6-8-16)18-12-10-17(11-13-18)20(31,21(23,24)25)22(26,27)28/h4-8,10-13,31H,2-3,9,14-15H2,1H3
InChIKeyTZTITTQFQXZCLV-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.76
Rot. Bonds8

About N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide

N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide (PubChem CID 10114592) has the molecular formula C22H23F6NO2 and a molecular weight of 447.42 g/mol. Its IUPAC name is N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide
PubChem CID10114592
Molecular FormulaC22H23F6NO2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC NameN-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide
SMILESCCCCN(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H23F6NO2/c1-2-3-15-29(19(30)14-9-16-7-5-4-6-8-16)18-12-10-17(11-13-18)20(31,21(23,24)25)22(26,27)28/h4-8,10-13,31H,2-3,9,14-15H2,1H3
InChIKeyTZTITTQFQXZCLV-UHFFFAOYSA-N
XLogP5.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide?
The IUPAC name of N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide (CID 10114592) is N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide?
The canonical SMILES for N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide is CCCCN(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide?
The InChIKey is TZTITTQFQXZCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6NO2/c1-2-3-15-29(19(30)14-9-16-7-5-4-6-8-16)18-12-10-17(11-13-18)20(31,21(23,24)25)22(26,27)28/h4-8,10-13,31H,2-3,9,14-15H2,1H3.
What are the key properties of N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide?
N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide has a molecular weight of 447.42 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 10114592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).