5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine

C14H8ClFN2O2S — CID 3073492

IUPAC5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine
SMILESO=[N+]([O-])c1sc2ccc(Cl)cc2c1Nc1ccc(F)cc1
InChIInChI=1S/C14H8ClFN2O2S/c15-8-1-6-12-11(7-8)13(14(21-12)18(19)20)17-10-4-2-9(16)3-5-10/h1-7,17H
InChIKeyGSOBTPZMZQWOQV-UHFFFAOYSA-N
MW322.75 g/mol
LogP5.35
Rot. Bonds3

About 5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine

5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine (PubChem CID 3073492) has the molecular formula C14H8ClFN2O2S and a molecular weight of 322.75 g/mol. Its IUPAC name is 5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine
PubChem CID3073492
Molecular FormulaC14H8ClFN2O2S
Molecular Weight322.75 g/mol
Exact Mass322.00
IUPAC Name5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine
SMILESO=[N+]([O-])c1sc2ccc(Cl)cc2c1Nc1ccc(F)cc1
InChIInChI=1S/C14H8ClFN2O2S/c15-8-1-6-12-11(7-8)13(14(21-12)18(19)20)17-10-4-2-9(16)3-5-10/h1-7,17H
InChIKeyGSOBTPZMZQWOQV-UHFFFAOYSA-N
XLogP5.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.75
LogP ≤ 55.35
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

1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 3073491
5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine
CID 3073485
N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine
CID 3073479
N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine
CID 5296564
2,6-dichloro-N-(3-chloro-4-fluorophenyl)-4-nitroaniline
CID 106891417
6-chloro-4-(4-fluoroanilino)quinoline-3-carbonitrile
CID 50768733
N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine
CID 2849337
3-fluoro-N-(4-fluorophenyl)-5-nitroaniline
CID 80752071
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
4-chloro-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148758
4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485511
N-(4-bromo-2-nitrophenyl)-4-chloro-2-fluoroaniline
CID 63463983

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine?
The IUPAC name of 5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine (CID 3073492) is 5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine.
What is the SMILES notation for 5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine?
The canonical SMILES for 5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine is O=[N+]([O-])c1sc2ccc(Cl)cc2c1Nc1ccc(F)cc1.
What is the InChIKey of 5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine?
The InChIKey is GSOBTPZMZQWOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN2O2S/c15-8-1-6-12-11(7-8)13(14(21-12)18(19)20)17-10-4-2-9(16)3-5-10/h1-7,17H.
What are the key properties of 5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine?
5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine has a molecular weight of 322.75 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine is sourced from PubChem (CID 3073492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).