N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline

C16H13F2NOS — CID 60981344

IUPACN-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline
SMILESFC(F)Oc1cccc(NCc2csc3ccccc23)c1
InChIInChI=1S/C16H13F2NOS/c17-16(18)20-13-5-3-4-12(8-13)19-9-11-10-21-15-7-2-1-6-14(11)15/h1-8,10,16,19H,9H2
InChIKeySARRXYOVDRJWEH-UHFFFAOYSA-N
MW305.35 g/mol
LogP5.11
Rot. Bonds5

About N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline

N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline (PubChem CID 60981344) has the molecular formula C16H13F2NOS and a molecular weight of 305.35 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline
PubChem CID60981344
Molecular FormulaC16H13F2NOS
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline
SMILESFC(F)Oc1cccc(NCc2csc3ccccc23)c1
InChIInChI=1S/C16H13F2NOS/c17-16(18)20-13-5-3-4-12(8-13)19-9-11-10-21-15-7-2-1-6-14(11)15/h1-8,10,16,19H,9H2
InChIKeySARRXYOVDRJWEH-UHFFFAOYSA-N
XLogP5.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.35
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline
CID 62699030
N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline
CID 43699084
3-(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 55109711
N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
CID 60962379
3-(difluoromethoxy)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 115633699
3-(difluoromethoxy)-N-(2-methylpropyl)aniline
CID 43698814
2-[[3-(difluoromethoxy)anilino]methyl]-6-methoxyphenol
CID 43698991
3-(difluoromethoxy)-N-(2-phenylethyl)aniline
CID 43698801
3-[[3-(difluoromethoxy)anilino]methyl]phenol
CID 43698912
4-(1-benzothiophen-3-ylmethylamino)benzoic acid
CID 62700164
N-[(3-bromophenyl)methyl]-3-(difluoromethoxy)aniline
CID 43698745
N-[2-(1-benzothiophen-3-yl)ethyl]-4-(difluoromethoxy)benzamide
CID 112837108

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline (CID 60981344) is N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline is FC(F)Oc1cccc(NCc2csc3ccccc23)c1.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline?
The InChIKey is SARRXYOVDRJWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NOS/c17-16(18)20-13-5-3-4-12(8-13)19-9-11-10-21-15-7-2-1-6-14(11)15/h1-8,10,16,19H,9H2.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline?
N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline has a molecular weight of 305.35 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline is sourced from PubChem (CID 60981344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).