N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine

C15H23F2NOS — CID 115725535

IUPACN-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NC(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H23F2NOS/c1-4-20-10-9-11(2)18-12(3)13-5-7-14(8-6-13)19-15(16)17/h5-8,11-12,15,18H,4,9-10H2,1-3H3
InChIKeyVPFBWNOYPPORCL-UHFFFAOYSA-N
MW303.42 g/mol
LogP4.47
Rot. Bonds9

About N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine (PubChem CID 115725535) has the molecular formula C15H23F2NOS and a molecular weight of 303.42 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine
PubChem CID115725535
Molecular FormulaC15H23F2NOS
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NC(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H23F2NOS/c1-4-20-10-9-11(2)18-12(3)13-5-7-14(8-6-13)19-15(16)17/h5-8,11-12,15,18H,4,9-10H2,1-3H3
InChIKeyVPFBWNOYPPORCL-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 54.47
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

N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine
CID 115725556
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine
CID 115663811
4-ethylsulfanyl-N-[1-(3-fluoro-4-methylphenyl)ethyl]butan-2-amine
CID 113262399
N-[1-(4-ethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115722060
3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile
CID 62646051
5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115898545
3-[1-[4-(difluoromethoxy)phenyl]ethylamino]-4,4-dimethylpentan-1-ol
CID 104925982
(2R)-N-[(1S)-1-[4-[(2S)-butan-2-yl]oxyphenyl]ethyl]butan-2-amine
CID 100558254
1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 103778139
N-[1-(4-ethoxyphenyl)ethyl]pentan-2-amine
CID 43191473
1-[4-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590705
(1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine
CID 89207629

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine (CID 115725535) is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine is CCSCCC(C)NC(C)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine?
The InChIKey is VPFBWNOYPPORCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NOS/c1-4-20-10-9-11(2)18-12(3)13-5-7-14(8-6-13)19-15(16)17/h5-8,11-12,15,18H,4,9-10H2,1-3H3.
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine?
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine has a molecular weight of 303.42 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine is sourced from PubChem (CID 115725535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).