N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide

C18H14F6N2O2 — CID 154037515

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide
SMILESO=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1NCc2ccccc21
InChIInChI=1S/C18H14F6N2O2/c19-17(20,21)16(28,18(22,23)24)11-5-7-12(8-6-11)26-15(27)14-13-4-2-1-3-10(13)9-25-14/h1-8,14,25,28H,9H2,(H,26,27)
InChIKeyXMNCVRJHIJEZEX-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.78
Rot. Bonds3

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide (PubChem CID 154037515) has the molecular formula C18H14F6N2O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide
PubChem CID154037515
Molecular FormulaC18H14F6N2O2
Molecular Weight404.31 g/mol
Exact Mass404.10
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide
SMILESO=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1NCc2ccccc21
InChIInChI=1S/C18H14F6N2O2/c19-17(20,21)16(28,18(22,23)24)11-5-7-12(8-6-11)26-15(27)14-13-4-2-1-3-10(13)9-25-14/h1-8,14,25,28H,9H2,(H,26,27)
InChIKeyXMNCVRJHIJEZEX-UHFFFAOYSA-N
XLogP3.78
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide (CID 154037515) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide is O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1NCc2ccccc21.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide?
The InChIKey is XMNCVRJHIJEZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O2/c19-17(20,21)16(28,18(22,23)24)11-5-7-12(8-6-11)26-15(27)14-13-4-2-1-3-10(13)9-25-14/h1-8,14,25,28H,9H2,(H,26,27).
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide has a molecular weight of 404.31 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide is sourced from PubChem (CID 154037515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).