N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline

C16H13ClFNS — CID 60702678

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline
SMILESCc1ccc(NCc2sc3ccccc3c2Cl)cc1F
InChIInChI=1S/C16H13ClFNS/c1-10-6-7-11(8-13(10)18)19-9-15-16(17)12-4-2-3-5-14(12)20-15/h2-8,19H,9H2,1H3
InChIKeyAWQDUJASXTXYGV-UHFFFAOYSA-N
MW305.81 g/mol
LogP5.61
Rot. Bonds3

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline (PubChem CID 60702678) has the molecular formula C16H13ClFNS and a molecular weight of 305.81 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline
PubChem CID60702678
Molecular FormulaC16H13ClFNS
Molecular Weight305.81 g/mol
Exact Mass305.04
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline
SMILESCc1ccc(NCc2sc3ccccc3c2Cl)cc1F
InChIInChI=1S/C16H13ClFNS/c1-10-6-7-11(8-13(10)18)19-9-15-16(17)12-4-2-3-5-14(12)20-15/h2-8,19H,9H2,1H3
InChIKeyAWQDUJASXTXYGV-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.81
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline
CID 63422998
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 60702970
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol
CID 54895686
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
CID 63476646
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methylpyridin-3-amine
CID 107584829
4-[(3-chloro-1-benzothiophen-2-yl)methylamino]benzonitrile
CID 63422683
N-[(2,6-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 78997610
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline
CID 63433971
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
CID 60662747
2-chloro-6-[(3-fluoro-4-methylanilino)methyl]phenol
CID 112553733
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038812
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
CID 54893710

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline (CID 60702678) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline is Cc1ccc(NCc2sc3ccccc3c2Cl)cc1F.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline?
The InChIKey is AWQDUJASXTXYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNS/c1-10-6-7-11(8-13(10)18)19-9-15-16(17)12-4-2-3-5-14(12)20-15/h2-8,19H,9H2,1H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline has a molecular weight of 305.81 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline is sourced from PubChem (CID 60702678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).