N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide

C13H16F2N2O2 — CID 114383356

IUPACN-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESNCC(F)(F)CNC(=O)C1OCCc2ccccc21
InChIInChI=1S/C13H16F2N2O2/c14-13(15,7-16)8-17-12(18)11-10-4-2-1-3-9(10)5-6-19-11/h1-4,11H,5-8,16H2,(H,17,18)
InChIKeyNSKBYUFXHIIOSH-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.01
Rot. Bonds4

About N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide

N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 114383356) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID114383356
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC NameN-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESNCC(F)(F)CNC(=O)C1OCCc2ccccc21
InChIInChI=1S/C13H16F2N2O2/c14-13(15,7-16)8-17-12(18)11-10-4-2-1-3-9(10)5-6-19-11/h1-4,11H,5-8,16H2,(H,17,18)
InChIKeyNSKBYUFXHIIOSH-UHFFFAOYSA-N
XLogP1.01
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 119994997
N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119994996
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
CID 124626878
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 65189160
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]benzoic acid
CID 119994931
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120541706
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119041543
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2969137
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
(1R)-N-cyclohexyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7378858

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide (CID 114383356) is N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide is NCC(F)(F)CNC(=O)C1OCCc2ccccc21.
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is NSKBYUFXHIIOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c14-13(15,7-16)8-17-12(18)11-10-4-2-1-3-9(10)5-6-19-11/h1-4,11H,5-8,16H2,(H,17,18).
What are the key properties of N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 270.28 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 114383356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).