(1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine

C15H22F2N2O3S — CID 97107956

IUPAC(1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine
SMILESC[C@H](NC[C@H]1CCCN1S(C)(=O)=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H22F2N2O3S/c1-11(12-5-3-7-14(9-12)22-15(16)17)18-10-13-6-4-8-19(13)23(2,20)21/h3,5,7,9,11,13,15,18H,4,6,8,10H2,1-2H3/t11-,13+/m0/s1
InChIKeyXVJZVVYGWWIHQB-WCQYABFASA-N
MW348.42 g/mol
LogP2.36
Rot. Bonds7

About (1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine

(1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine (PubChem CID 97107956) has the molecular formula C15H22F2N2O3S and a molecular weight of 348.42 g/mol. Its IUPAC name is (1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine
PubChem CID97107956
Molecular FormulaC15H22F2N2O3S
Molecular Weight348.42 g/mol
Exact Mass348.13
IUPAC Name(1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine
SMILESC[C@H](NC[C@H]1CCCN1S(C)(=O)=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H22F2N2O3S/c1-11(12-5-3-7-14(9-12)22-15(16)17)18-10-13-6-4-8-19(13)23(2,20)21/h3,5,7,9,11,13,15,18H,4,6,8,10H2,1-2H3/t11-,13+/m0/s1
InChIKeyXVJZVVYGWWIHQB-WCQYABFASA-N
XLogP2.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine with MolForge

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Related Compounds

(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
CID 97108387
(1S)-1-[4-[(R)-methylsulfinyl]phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine
CID 97107980
1-(3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 103729491
1-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115316160
N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 43677090
1-[3-(difluoromethoxy)phenyl]-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 43203420
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79561039
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 63688463
N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]ethyl]cyclopropanecarboxamide
CID 115706371
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]ethanesulfonamide
CID 107651305
(1R)-1-(5-chloro-2-methoxyphenyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine
CID 97107949

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine (CID 97107956) is (1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine is C[C@H](NC[C@H]1CCCN1S(C)(=O)=O)c1cccc(OC(F)F)c1.
What is the InChIKey of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine?
The InChIKey is XVJZVVYGWWIHQB-WCQYABFASA-N. The full InChI is InChI=1S/C15H22F2N2O3S/c1-11(12-5-3-7-14(9-12)22-15(16)17)18-10-13-6-4-8-19(13)23(2,20)21/h3,5,7,9,11,13,15,18H,4,6,8,10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine?
(1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine has a molecular weight of 348.42 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine is sourced from PubChem (CID 97107956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).