N-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-5-amine

C15H11ClFNS — CID 81145218

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-5-amine
SMILESFc1ccc(CNc2ccc3sccc3c2)cc1Cl
InChIInChI=1S/C15H11ClFNS/c16-13-7-10(1-3-14(13)17)9-18-12-2-4-15-11(8-12)5-6-19-15/h1-8,18H,9H2
InChIKeyVUISIRSJWMPIOD-UHFFFAOYSA-N
MW291.78 g/mol
LogP5.31
Rot. Bonds3

About N-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-5-amine

N-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-5-amine (PubChem CID 81145218) has the molecular formula C15H11ClFNS and a molecular weight of 291.78 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-5-amine
PubChem CID81145218
Molecular FormulaC15H11ClFNS
Molecular Weight291.78 g/mol
Exact Mass291.03
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-5-amine
SMILESFc1ccc(CNc2ccc3sccc3c2)cc1Cl
InChIInChI=1S/C15H11ClFNS/c16-13-7-10(1-3-14(13)17)9-18-12-2-4-15-11(8-12)5-6-19-15/h1-8,18H,9H2
InChIKeyVUISIRSJWMPIOD-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.78
LogP ≤ 55.31
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)methyl]-1-benzothiophen-5-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-5-amine (CID 81145218) is N-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-5-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-5-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-5-amine is Fc1ccc(CNc2ccc3sccc3c2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-5-amine?
The InChIKey is VUISIRSJWMPIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNS/c16-13-7-10(1-3-14(13)17)9-18-12-2-4-15-11(8-12)5-6-19-15/h1-8,18H,9H2.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-5-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-5-amine has a molecular weight of 291.78 g/mol, XLogP of 5.31, 3 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)methyl]-1-benzothiophen-5-amine is sourced from PubChem (CID 81145218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).