N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide

C13H13F2NO2 — CID 141293088

IUPACN-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide
SMILESO=C(NC(CO)(CF)CF)C1=CC=C2C=CC=C21
InChIInChI=1S/C13H13F2NO2/c14-6-13(7-15,8-17)16-12(18)11-5-4-9-2-1-3-10(9)11/h1-5,17H,6-8H2,(H,16,18)
InChIKeyCORVXTKAODMRDI-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.14
Rot. Bonds5

About N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide

N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide (PubChem CID 141293088) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide
PubChem CID141293088
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC NameN-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide
SMILESO=C(NC(CO)(CF)CF)C1=CC=C2C=CC=C21
InChIInChI=1S/C13H13F2NO2/c14-6-13(7-15,8-17)16-12(18)11-5-4-9-2-1-3-10(9)11/h1-5,17H,6-8H2,(H,16,18)
InChIKeyCORVXTKAODMRDI-UHFFFAOYSA-N
XLogP1.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]cyclopenta-1,3-diene-1-carboxamide
CID 141293186
N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141293201
N-(1,3-dihydroxy-2-methylpropan-2-yl)cyclopenta-1,3-diene-1-carboxamide
CID 24794412
N-[1-(hydroxymethyl)cyclopropyl]pentalene-1-carboxamide
CID 140307376
N-(1-hydroxy-2-methylpropan-2-yl)cyclopenta-1,3-diene-1-carboxamide
CID 141292944
N-(1-hydroxy-2-methylpropan-2-yl)pentalene-1-carboxamide
CID 141293137
N-[1-(hydroxymethyl)cyclobutyl]pentalene-1-carboxamide
CID 141293217
N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide
CID 172826515
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cyclopenta-1,3-diene-1-carboxamide
CID 101780395

Frequently Asked Questions

What is the IUPAC name of N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide (CID 141293088) is N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide is O=C(NC(CO)(CF)CF)C1=CC=C2C=CC=C21.
What is the InChIKey of N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide?
The InChIKey is CORVXTKAODMRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c14-6-13(7-15,8-17)16-12(18)11-5-4-9-2-1-3-10(9)11/h1-5,17H,6-8H2,(H,16,18).
What are the key properties of N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide?
N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide has a molecular weight of 253.25 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 141293088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).