4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline

C16H15F2NOS — CID 79206020

IUPAC4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
SMILESFC(F)Oc1ccc(NCC2CSc3ccccc32)cc1
InChIInChI=1S/C16H15F2NOS/c17-16(18)20-13-7-5-12(6-8-13)19-9-11-10-21-15-4-2-1-3-14(11)15/h1-8,11,16,19H,9-10H2
InChIKeyOCKRXVVKZLNCFD-UHFFFAOYSA-N
MW307.37 g/mol
LogP4.59
Rot. Bonds5

About 4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline

4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline (PubChem CID 79206020) has the molecular formula C16H15F2NOS and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
PubChem CID79206020
Molecular FormulaC16H15F2NOS
Molecular Weight307.37 g/mol
Exact Mass307.08
IUPAC Name4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
SMILESFC(F)Oc1ccc(NCC2CSc3ccccc32)cc1
InChIInChI=1S/C16H15F2NOS/c17-16(18)20-13-7-5-12(6-8-13)19-9-11-10-21-15-4-2-1-3-14(11)15/h1-8,11,16,19H,9-10H2
InChIKeyOCKRXVVKZLNCFD-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-fluoroaniline
CID 79221543
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,2-difluoroethanamine
CID 115406592
4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline
CID 107621394
2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
CID 79225982
1-cyclopropyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
CID 79213522
2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
CID 79227088
3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline
CID 107633521
5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
CID 79220622
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-phenylpropan-1-amine
CID 104591357
4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline
CID 62340699
2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine
CID 113407264
4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
CID 103276060

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline (CID 79206020) is 4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline is FC(F)Oc1ccc(NCC2CSc3ccccc32)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline?
The InChIKey is OCKRXVVKZLNCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NOS/c17-16(18)20-13-7-5-12(6-8-13)19-9-11-10-21-15-4-2-1-3-14(11)15/h1-8,11,16,19H,9-10H2.
What are the key properties of 4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline?
4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline has a molecular weight of 307.37 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline is sourced from PubChem (CID 79206020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).