4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline

C16H17F2NOS — CID 43103644

IUPAC4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
SMILESCSc1ccc(C(C)Nc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C16H17F2NOS/c1-11(12-3-9-15(21-2)10-4-12)19-13-5-7-14(8-6-13)20-16(17)18/h3-11,16,19H,1-2H3
InChIKeyPEKXYFYTBKASRL-UHFFFAOYSA-N
MW309.38 g/mol
LogP5.18
Rot. Bonds6

About 4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline

4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline (PubChem CID 43103644) has the molecular formula C16H17F2NOS and a molecular weight of 309.38 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
PubChem CID43103644
Molecular FormulaC16H17F2NOS
Molecular Weight309.38 g/mol
Exact Mass309.10
IUPAC Name4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
SMILESCSc1ccc(C(C)Nc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C16H17F2NOS/c1-11(12-3-9-15(21-2)10-4-12)19-13-5-7-14(8-6-13)20-16(17)18/h3-11,16,19H,1-2H3
InChIKeyPEKXYFYTBKASRL-UHFFFAOYSA-N
XLogP5.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.38
LogP ≤ 55.18
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

2-[1-[4-(difluoromethoxy)phenyl]ethylamino]-N-(4-methylsulfanylphenyl)propanamide
CID 112814962
N-[1-(4-methylphenyl)ethyl]-4-methylsulfanylaniline
CID 43192256
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline
CID 43100863
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3,4-dimethylaniline
CID 43110389
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoroaniline
CID 43099103
4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 43673145
2-chloro-4-[1-[4-(difluoromethoxy)phenyl]ethylamino]phenol
CID 107678509
4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)aniline
CID 43103988
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline
CID 43124494
3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 104776069
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine
CID 115663811
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2,5-difluoroaniline
CID 43104475

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The IUPAC name of 4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline (CID 43103644) is 4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline.
What is the SMILES notation for 4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The canonical SMILES for 4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline is CSc1ccc(C(C)Nc2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The InChIKey is PEKXYFYTBKASRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NOS/c1-11(12-3-9-15(21-2)10-4-12)19-13-5-7-14(8-6-13)20-16(17)18/h3-11,16,19H,1-2H3.
What are the key properties of 4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline has a molecular weight of 309.38 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline is sourced from PubChem (CID 43103644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).