3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline

C12H9Cl2F2NOS — CID 54864800

IUPAC3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline
SMILESFC(F)Oc1c(Cl)cc(NCc2cccs2)cc1Cl
InChIInChI=1S/C12H9Cl2F2NOS/c13-9-4-7(17-6-8-2-1-3-19-8)5-10(14)11(9)18-12(15)16/h1-5,12,17H,6H2
InChIKeyVYZNJQAGWMKEGW-UHFFFAOYSA-N
MW324.18 g/mol
LogP5.27
Rot. Bonds5

About 3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline

3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline (PubChem CID 54864800) has the molecular formula C12H9Cl2F2NOS and a molecular weight of 324.18 g/mol. Its IUPAC name is 3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline
PubChem CID54864800
Molecular FormulaC12H9Cl2F2NOS
Molecular Weight324.18 g/mol
Exact Mass322.97
IUPAC Name3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline
SMILESFC(F)Oc1c(Cl)cc(NCc2cccs2)cc1Cl
InChIInChI=1S/C12H9Cl2F2NOS/c13-9-4-7(17-6-8-2-1-3-19-8)5-10(14)11(9)18-12(15)16/h1-5,12,17H,6H2
InChIKeyVYZNJQAGWMKEGW-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.18
LogP ≤ 55.27
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

3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66397700
3-chloro-4-nitro-N-(thiophen-2-ylmethyl)aniline
CID 82864236
3-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 29299237
3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755449
3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62743219
N-[2-chloro-4-(thiophen-2-ylmethylamino)phenyl]methanesulfonamide
CID 43744756
2-chloro-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 43173657
3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline
CID 116501176
N-(thiophen-2-ylmethyl)naphthalen-2-amine
CID 4674609
3,5-dichloro-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 43242469
4-bromo-3-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 65435486
5-(thiophen-2-ylmethylamino)benzene-1,3-dicarboxamide
CID 28711815

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline (CID 54864800) is 3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline is FC(F)Oc1c(Cl)cc(NCc2cccs2)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is VYZNJQAGWMKEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F2NOS/c13-9-4-7(17-6-8-2-1-3-19-8)5-10(14)11(9)18-12(15)16/h1-5,12,17H,6H2.
What are the key properties of 3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline?
3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 324.18 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 54864800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).