N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine

C14H21F2NO3S — CID 79561039

IUPACN-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(NCC(C)(C)S(C)(=O)=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H21F2NO3S/c1-10(17-9-14(2,3)21(4,18)19)11-6-5-7-12(8-11)20-13(15)16/h5-8,10,13,17H,9H2,1-4H3
InChIKeyCKZWDCFBBIUBGE-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.76
Rot. Bonds7

About N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 79561039) has the molecular formula C14H21F2NO3S and a molecular weight of 321.39 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID79561039
Molecular FormulaC14H21F2NO3S
Molecular Weight321.39 g/mol
Exact Mass321.12
IUPAC NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(NCC(C)(C)S(C)(=O)=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H21F2NO3S/c1-10(17-9-14(2,3)21(4,18)19)11-6-5-7-12(8-11)20-13(15)16/h5-8,10,13,17H,9H2,1-4H3
InChIKeyCKZWDCFBBIUBGE-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2,4-dimethylpentan-2-ol
CID 66179772
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499288
(2S)-1-[[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]amino]-2-(furan-2-yl)propan-2-ol
CID 97232870
2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]ethanesulfonamide
CID 107651305
2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-N-(2-methylpropyl)acetamide
CID 115900197
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414582
N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine
CID 43200528
(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414588
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79559232
N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79552508
1-[3-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590715

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine (CID 79561039) is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine is CC(NCC(C)(C)S(C)(=O)=O)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is CKZWDCFBBIUBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3S/c1-10(17-9-14(2,3)21(4,18)19)11-6-5-7-12(8-11)20-13(15)16/h5-8,10,13,17H,9H2,1-4H3.
What are the key properties of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 321.39 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 79561039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).