N-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine

C14H10Cl2FNS — CID 107573009

IUPACN-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESFc1c(Cl)cc(NC2CSc3ccccc32)cc1Cl
InChIInChI=1S/C14H10Cl2FNS/c15-10-5-8(6-11(16)14(10)17)18-12-7-19-13-4-2-1-3-9(12)13/h1-6,12,18H,7H2
InChIKeyZDUPBRZDDYQOJY-UHFFFAOYSA-N
MW314.21 g/mol
LogP5.39
Rot. Bonds2

About N-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine

N-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 107573009) has the molecular formula C14H10Cl2FNS and a molecular weight of 314.21 g/mol. Its IUPAC name is N-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID107573009
Molecular FormulaC14H10Cl2FNS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC NameN-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESFc1c(Cl)cc(NC2CSc3ccccc32)cc1Cl
InChIInChI=1S/C14H10Cl2FNS/c15-10-5-8(6-11(16)14(10)17)18-12-7-19-13-4-2-1-3-9(12)13/h1-6,12,18H,7H2
InChIKeyZDUPBRZDDYQOJY-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.21
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 107619047
N-(2,3,5,6-tetrafluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 107644128
N-(4-fluoro-3-methoxyphenyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 114838892
N-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 107591731
N-(2,6-dibromophenyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 107597735
N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 82862705
N-[(2,4-difluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 78993268
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62811074
4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-fluoroaniline
CID 79221543
N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62815698
[2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]hydrazine
CID 102868730
N-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43119146

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine (CID 107573009) is N-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine is Fc1c(Cl)cc(NC2CSc3ccccc32)cc1Cl.
What is the InChIKey of N-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is ZDUPBRZDDYQOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNS/c15-10-5-8(6-11(16)14(10)17)18-12-7-19-13-4-2-1-3-9(12)13/h1-6,12,18H,7H2.
What are the key properties of N-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine?
N-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 314.21 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 107573009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).