N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine

C15H13FN2O2S — CID 43785695

IUPACN-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESO=[N+]([O-])c1ccc(F)c(NC2CSCc3ccccc32)c1
InChIInChI=1S/C15H13FN2O2S/c16-13-6-5-11(18(19)20)7-14(13)17-15-9-21-8-10-3-1-2-4-12(10)15/h1-7,15,17H,8-9H2
InChIKeyZOXZTHGOADRSSX-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.13
Rot. Bonds3

About N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 43785695) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID43785695
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC NameN-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESO=[N+]([O-])c1ccc(F)c(NC2CSCc3ccccc32)c1
InChIInChI=1S/C15H13FN2O2S/c16-13-6-5-11(18(19)20)7-14(13)17-15-9-21-8-10-3-1-2-4-12(10)15/h1-7,15,17H,8-9H2
InChIKeyZOXZTHGOADRSSX-UHFFFAOYSA-N
XLogP4.13
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dichlorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757237
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62810535
3-(2-fluoro-5-nitroanilino)-3H-2-benzofuran-1-one
CID 45029840
N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840387
N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759283
N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149127
2-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide
CID 43789658
4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol
CID 106953930
N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 60936497
2-fluoro-N-(3-methylcyclopentyl)-5-nitroaniline
CID 64501710
4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine
CID 62506812
N-(2-bromo-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43742304

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 43785695) is N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine is O=[N+]([O-])c1ccc(F)c(NC2CSCc3ccccc32)c1.
What is the InChIKey of N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is ZOXZTHGOADRSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c16-13-6-5-11(18(19)20)7-14(13)17-15-9-21-8-10-3-1-2-4-12(10)15/h1-7,15,17H,8-9H2.
What are the key properties of N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 304.35 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 43785695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).