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

C14H12BrFN2O2S — CID 66112434

IUPACN-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NC1CCCc2sccc21
InChIInChI=1S/C14H12BrFN2O2S/c15-9-6-13(18(19)20)12(7-10(9)16)17-11-2-1-3-14-8(11)4-5-21-14/h4-7,11,17H,1-3H2
InChIKeyKRZNOBHVDKEOJU-UHFFFAOYSA-N
MW371.23 g/mol
LogP5.05
Rot. Bonds3

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

N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 66112434) has the molecular formula C14H12BrFN2O2S and a molecular weight of 371.23 g/mol. Its IUPAC name is N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID66112434
Molecular FormulaC14H12BrFN2O2S
Molecular Weight371.23 g/mol
Exact Mass369.98
IUPAC NameN-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NC1CCCc2sccc21
InChIInChI=1S/C14H12BrFN2O2S/c15-9-6-13(18(19)20)12(7-10(9)16)17-11-2-1-3-14-8(11)4-5-21-14/h4-7,11,17H,1-3H2
InChIKeyKRZNOBHVDKEOJU-UHFFFAOYSA-N
XLogP5.05
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.23
LogP ≤ 55.05
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-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840387
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine
CID 66278515
N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82761829
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107787596
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
CID 66112453
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-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114258382
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66109875
3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione
CID 66112047

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 66112434) is N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is O=[N+]([O-])c1cc(Br)c(F)cc1NC1CCCc2sccc21.
What is the InChIKey of N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is KRZNOBHVDKEOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2S/c15-9-6-13(18(19)20)12(7-10(9)16)17-11-2-1-3-14-8(11)4-5-21-14/h4-7,11,17H,1-3H2.
What are the key properties of N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 371.23 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 66112434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).