3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline

C12H17F2NOS — CID 103087523

IUPAC3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1cccc(OC(F)F)c1
InChIInChI=1S/C12H17F2NOS/c1-17-8-3-2-7-15-10-5-4-6-11(9-10)16-12(13)14/h4-6,9,12,15H,2-3,7-8H2,1H3
InChIKeyQSNGVXGYWPUBEF-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.84
Rot. Bonds8

About 3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline

3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline (PubChem CID 103087523) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline
PubChem CID103087523
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1cccc(OC(F)F)c1
InChIInChI=1S/C12H17F2NOS/c1-17-8-3-2-7-15-10-5-4-6-11(9-10)16-12(13)14/h4-6,9,12,15H,2-3,7-8H2,1H3
InChIKeyQSNGVXGYWPUBEF-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethoxy)-N-hexylaniline
CID 43698714
N-butyl-3-(difluoromethoxy)aniline
CID 43699124
4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile
CID 103087818
N-methyl-2-[3-(4-methylsulfanylbutylamino)phenoxy]acetamide
CID 103087507
3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline
CID 54864413
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
3-(difluoromethoxy)-N-(2-methylpropyl)aniline
CID 43698814
3-ethyl-N-(4-methylsulfanylbutyl)aniline
CID 103087215
3-(difluoromethoxy)-N-(2-phenylethyl)aniline
CID 43698801
3-(difluoromethoxy)-N-(2,2-dimethoxyethyl)aniline
CID 55233867
N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline
CID 103087329
3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline
CID 28622690

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline?
The IUPAC name of 3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline (CID 103087523) is 3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline?
The canonical SMILES for 3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline is CSCCCCNc1cccc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline?
The InChIKey is QSNGVXGYWPUBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-17-8-3-2-7-15-10-5-4-6-11(9-10)16-12(13)14/h4-6,9,12,15H,2-3,7-8H2,1H3.
What are the key properties of 3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline?
3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline has a molecular weight of 261.34 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline is sourced from PubChem (CID 103087523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).