4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine

C14H14ClFN2S — CID 66078227

IUPAC4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
SMILESNc1cc(Cl)c(F)cc1NC1CCCc2sccc21
InChIInChI=1S/C14H14ClFN2S/c15-9-6-11(17)13(7-10(9)16)18-12-2-1-3-14-8(12)4-5-19-14/h4-7,12,18H,1-3,17H2
InChIKeyWYSZGNDHVYNMKL-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.61
Rot. Bonds2

About 4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine

4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine (PubChem CID 66078227) has the molecular formula C14H14ClFN2S and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
PubChem CID66078227
Molecular FormulaC14H14ClFN2S
Molecular Weight296.80 g/mol
Exact Mass296.06
IUPAC Name4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
SMILESNc1cc(Cl)c(F)cc1NC1CCCc2sccc21
InChIInChI=1S/C14H14ClFN2S/c15-9-6-11(17)13(7-10(9)16)18-12-2-1-3-14-8(12)4-5-19-14/h4-7,12,18H,1-3,17H2
InChIKeyWYSZGNDHVYNMKL-UHFFFAOYSA-N
XLogP4.61
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine (CID 66078227) is 4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine is Nc1cc(Cl)c(F)cc1NC1CCCc2sccc21.
What is the InChIKey of 4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine?
The InChIKey is WYSZGNDHVYNMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2S/c15-9-6-11(17)13(7-10(9)16)18-12-2-1-3-14-8(12)4-5-19-14/h4-7,12,18H,1-3,17H2.
What are the key properties of 4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine has a molecular weight of 296.80 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 66078227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).