N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide

C21H18F7NO3 — CID 130262256

IUPACN-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide
SMILESCC(=O)CCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C21H18F7NO3/c1-12(30)3-2-4-18(31)29-15-8-5-13(6-9-15)16-10-7-14(11-17(16)22)19(32,20(23,24)25)21(26,27)28/h5-11,32H,2-4H2,1H3,(H,29,31)
InChIKeySWTPAGMUXSFYMY-UHFFFAOYSA-N
MW465.37 g/mol
LogP5.50
Rot. Bonds7

About N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide

N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide (PubChem CID 130262256) has the molecular formula C21H18F7NO3 and a molecular weight of 465.37 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide
PubChem CID130262256
Molecular FormulaC21H18F7NO3
Molecular Weight465.37 g/mol
Exact Mass465.12
IUPAC NameN-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide
SMILESCC(=O)CCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C21H18F7NO3/c1-12(30)3-2-4-18(31)29-15-8-5-13(6-9-15)16-10-7-14(11-17(16)22)19(32,20(23,24)25)21(26,27)28/h5-11,32H,2-4H2,1H3,(H,29,31)
InChIKeySWTPAGMUXSFYMY-UHFFFAOYSA-N
XLogP5.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.37
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide?
The IUPAC name of N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide (CID 130262256) is N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide.
What is the SMILES notation for N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide?
The canonical SMILES for N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide is CC(=O)CCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1.
What is the InChIKey of N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide?
The InChIKey is SWTPAGMUXSFYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F7NO3/c1-12(30)3-2-4-18(31)29-15-8-5-13(6-9-15)16-10-7-14(11-17(16)22)19(32,20(23,24)25)21(26,27)28/h5-11,32H,2-4H2,1H3,(H,29,31).
What are the key properties of N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide?
N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide has a molecular weight of 465.37 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide is sourced from PubChem (CID 130262256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).