3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline

C11H14ClF2NOS — CID 28622690

IUPAC3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C11H14ClF2NOS/c1-17-6-2-5-15-8-3-4-10(9(12)7-8)16-11(13)14/h3-4,7,11,15H,2,5-6H2,1H3
InChIKeyZGQIWCYXDICJJI-UHFFFAOYSA-N
MW281.75 g/mol
LogP4.11
Rot. Bonds7

About 3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline

3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline (PubChem CID 28622690) has the molecular formula C11H14ClF2NOS and a molecular weight of 281.75 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline
PubChem CID28622690
Molecular FormulaC11H14ClF2NOS
Molecular Weight281.75 g/mol
Exact Mass281.05
IUPAC Name3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C11H14ClF2NOS/c1-17-6-2-5-15-8-3-4-10(9(12)7-8)16-11(13)14/h3-4,7,11,15H,2,5-6H2,1H3
InChIKeyZGQIWCYXDICJJI-UHFFFAOYSA-N
XLogP4.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(difluoromethoxy)-N-hexylaniline
CID 28877779
3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline
CID 103087523
2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid
CID 63963389
3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline
CID 28622662
2-N-[3-chloro-4-(difluoromethoxy)phenyl]propane-1,2-diamine
CID 103387363
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4885557
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 114452169
3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 28555690
3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120551
2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
CID 115637379
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(methylamino)butanamide
CID 61258739
3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663580

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline (CID 28622690) is 3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline is CSCCCNc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is ZGQIWCYXDICJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2NOS/c1-17-6-2-5-15-8-3-4-10(9(12)7-8)16-11(13)14/h3-4,7,11,15H,2,5-6H2,1H3.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline?
3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 281.75 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 28622690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).