N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine

C16H15F2NS — CID 79220853

IUPACN-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine
SMILESFc1ccc(CNCC2CSc3ccccc32)c(F)c1
InChIInChI=1S/C16H15F2NS/c17-13-6-5-11(15(18)7-13)8-19-9-12-10-20-16-4-2-1-3-14(12)16/h1-7,12,19H,8-10H2
InChIKeyYKAMUWVDVMBFTN-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.94
Rot. Bonds4

About N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine

N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine (PubChem CID 79220853) has the molecular formula C16H15F2NS and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine
PubChem CID79220853
Molecular FormulaC16H15F2NS
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine
SMILESFc1ccc(CNCC2CSc3ccccc32)c(F)c1
InChIInChI=1S/C16H15F2NS/c17-13-6-5-11(15(18)7-13)8-19-9-12-10-20-16-4-2-1-3-14(12)16/h1-7,12,19H,8-10H2
InChIKeyYKAMUWVDVMBFTN-UHFFFAOYSA-N
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 78993268
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-(2-fluorophenyl)ethanamine
CID 79224724
4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol
CID 114331697
2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
CID 79206157
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,2-difluoroethanamine
CID 115406592
1-cyclopentyl-N-[(2,4-difluorophenyl)methyl]methanamine
CID 43317286
1-cyclopropyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
CID 79213522
2-(2,4-difluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanone
CID 105085086
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 79223198
1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 79220843
4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline
CID 79221398
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
CID 114842025

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine (CID 79220853) is N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine is Fc1ccc(CNCC2CSc3ccccc32)c(F)c1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine?
The InChIKey is YKAMUWVDVMBFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NS/c17-13-6-5-11(15(18)7-13)8-19-9-12-10-20-16-4-2-1-3-14(12)16/h1-7,12,19H,8-10H2.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine?
N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine has a molecular weight of 291.37 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-3-yl)methanamine is sourced from PubChem (CID 79220853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).