N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide

C14H14F2N2O2 — CID 107482402

IUPACN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide
SMILESO=C(c1nccc2ccccc12)N(CCO)CC(F)F
InChIInChI=1S/C14H14F2N2O2/c15-12(16)9-18(7-8-19)14(20)13-11-4-2-1-3-10(11)5-6-17-13/h1-6,12,19H,7-9H2
InChIKeyHOYGVQQOUBUREV-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.93
Rot. Bonds5

About N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide

N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide (PubChem CID 107482402) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide
PubChem CID107482402
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide
SMILESO=C(c1nccc2ccccc12)N(CCO)CC(F)F
InChIInChI=1S/C14H14F2N2O2/c15-12(16)9-18(7-8-19)14(20)13-11-4-2-1-3-10(11)5-6-17-13/h1-6,12,19H,7-9H2
InChIKeyHOYGVQQOUBUREV-UHFFFAOYSA-N
XLogP1.93
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-Fluoro-phenyl)-7-methyl-8-oxo-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 9871891
7-Methyl-8-oxo-5-phenyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 10369373
Isoquinoline-1-carbaldehyde
CID 265306
1-(4-Benzoylpiperazin-1-yl)-2-(3-isoquinolyl)ethane-1,2-dione
CID 5280260
3,4-dihydro-1H-isoquinolin-2-yl-(1-methylpyrrol-2-yl)methanone
CID 24817907
2-(2-Hydroxyethyl)-4-pyridin-3-ylphthalazin-1-one
CID 10107021
2-((Pyridin-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 2386892
Isoquinoline-3-carboxaldehyde
CID 231555
1-(Isoquinolin-1-yl)ethan-1-one
CID 13157214
(4E)-2-phenyl-4-{[(pyridin-2-ylmethyl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione
CID 1942455
N-(2-phenylethyl)isoquinoline-1-carboxamide
CID 5221438
N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-3-o-tolylpicolinamide
CID 44408766

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide (CID 107482402) is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide is O=C(c1nccc2ccccc12)N(CCO)CC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide?
The InChIKey is HOYGVQQOUBUREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c15-12(16)9-18(7-8-19)14(20)13-11-4-2-1-3-10(11)5-6-17-13/h1-6,12,19H,7-9H2.
What are the key properties of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide?
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide has a molecular weight of 280.27 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 107482402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).