N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H13FN2O2S — CID 62840387

IUPACN-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESO=[N+]([O-])c1ccc(F)c(NC2CCCc3sccc32)c1
InChIInChI=1S/C14H13FN2O2S/c15-11-5-4-9(17(18)19)8-13(11)16-12-2-1-3-14-10(12)6-7-20-14/h4-8,12,16H,1-3H2
InChIKeyDGEOJRQUNQXFSY-UHFFFAOYSA-N
MW292.33 g/mol
LogP4.28
Rot. Bonds3

About N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62840387) has the molecular formula C14H13FN2O2S and a molecular weight of 292.33 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62840387
Molecular FormulaC14H13FN2O2S
Molecular Weight292.33 g/mol
Exact Mass292.07
IUPAC NameN-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESO=[N+]([O-])c1ccc(F)c(NC2CCCc3sccc32)c1
InChIInChI=1S/C14H13FN2O2S/c15-11-5-4-9(17(18)19)8-13(11)16-12-2-1-3-14-10(12)6-7-20-14/h4-8,12,16H,1-3H2
InChIKeyDGEOJRQUNQXFSY-UHFFFAOYSA-N
XLogP4.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 54.28
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-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 66112434
N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 80904139
N-[4-fluoro-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]acetamide
CID 62842115
N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842328
N-(2-fluoro-4-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466444
N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114258382
N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122390
5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine
CID 66278515
N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840365
methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate
CID 62841436
N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43785695
N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842452

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62840387) is N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is O=[N+]([O-])c1ccc(F)c(NC2CCCc3sccc32)c1.
What is the InChIKey of N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is DGEOJRQUNQXFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c15-11-5-4-9(17(18)19)8-13(11)16-12-2-1-3-14-10(12)6-7-20-14/h4-8,12,16H,1-3H2.
What are the key properties of N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 292.33 g/mol, XLogP of 4.28, 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)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62840387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).