N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H13ClFNS — CID 55122390

IUPACN-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1ccc(NC2CCCc3sccc32)cc1Cl
InChIInChI=1S/C14H13ClFNS/c15-11-8-9(4-5-12(11)16)17-13-2-1-3-14-10(13)6-7-18-14/h4-8,13,17H,1-3H2
InChIKeyXURCGKKCGNUGOC-UHFFFAOYSA-N
MW281.78 g/mol
LogP5.03
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 55122390) has the molecular formula C14H13ClFNS and a molecular weight of 281.78 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID55122390
Molecular FormulaC14H13ClFNS
Molecular Weight281.78 g/mol
Exact Mass281.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1ccc(NC2CCCc3sccc32)cc1Cl
InChIInChI=1S/C14H13ClFNS/c15-11-8-9(4-5-12(11)16)17-13-2-1-3-14-10(13)6-7-18-14/h4-8,13,17H,1-3H2
InChIKeyXURCGKKCGNUGOC-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.78
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 55122390) is N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Fc1ccc(NC2CCCc3sccc32)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XURCGKKCGNUGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNS/c15-11-8-9(4-5-12(11)16)17-13-2-1-3-14-10(13)6-7-18-14/h4-8,13,17H,1-3H2.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 281.78 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 55122390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).