4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane

C17H22ClFN2OS — CID 142072355

IUPAC4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane
SMILESCF.CN(C)CCOc1cc(NSc2ccccc2)ccc1Cl
InChIInChI=1S/C16H19ClN2OS.CH3F/c1-19(2)10-11-20-16-12-13(8-9-15(16)17)18-21-14-6-4-3-5-7-14;1-2/h3-9,12,18H,10-11H2,1-2H3;1H3
InChIKeyUUAZGEDHFPFPMT-UHFFFAOYSA-N
MW356.89 g/mol
LogP4.99
Rot. Bonds7

About 4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane

4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane (PubChem CID 142072355) has the molecular formula C17H22ClFN2OS and a molecular weight of 356.89 g/mol. Its IUPAC name is 4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane.

Molecular Properties

Compound Name4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane
PubChem CID142072355
Molecular FormulaC17H22ClFN2OS
Molecular Weight356.89 g/mol
Exact Mass356.11
IUPAC Name4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane
SMILESCF.CN(C)CCOc1cc(NSc2ccccc2)ccc1Cl
InChIInChI=1S/C16H19ClN2OS.CH3F/c1-19(2)10-11-20-16-12-13(8-9-15(16)17)18-21-14-6-4-3-5-7-14;1-2/h3-9,12,18H,10-11H2,1-2H3;1H3
InChIKeyUUAZGEDHFPFPMT-UHFFFAOYSA-N
XLogP4.99
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline
CID 142072316
5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol
CID 142072340
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide
CID 10117297
2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide
CID 70033242
[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid
CID 53216473
3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzenesulfonamide
CID 10222792
4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 59068691
5-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-methoxybenzenesulfonamide
CID 57437853
3-(5-bromo-2-chlorophenoxy)-N,N-dimethylpropan-1-amine
CID 114525429
N-(4-chloro-3-fluoroiodanuidylphenyl)-2-[2-(dimethylamino)ethoxy]benzamide
CID 163510336
1,4-dichloro-2-(2-phenylsulfanylethoxy)benzene
CID 78910752
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide
CID 86593855

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane?
The IUPAC name of 4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane (CID 142072355) is 4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane.
What is the SMILES notation for 4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane?
The canonical SMILES for 4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane is CF.CN(C)CCOc1cc(NSc2ccccc2)ccc1Cl.
What is the InChIKey of 4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane?
The InChIKey is UUAZGEDHFPFPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS.CH3F/c1-19(2)10-11-20-16-12-13(8-9-15(16)17)18-21-14-6-4-3-5-7-14;1-2/h3-9,12,18H,10-11H2,1-2H3;1H3.
What are the key properties of 4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane?
4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane has a molecular weight of 356.89 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane is sourced from PubChem (CID 142072355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).