(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine

C18H19F4NOS — CID 97160617

IUPAC(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
SMILESC[C@H](c1ccc([S@](C)=O)cc1)N(C)Cc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F4NOS/c1-12(14-4-6-17(7-5-14)25(3)24)23(2)11-13-8-15(18(20,21)22)10-16(19)9-13/h4-10,12H,11H2,1-3H3/t12-,25+/m1/s1
InChIKeyUFGCVWOJVJAZIE-YDBLSZJJSA-N
MW373.42 g/mol
LogP4.77
Rot. Bonds5

About (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine

(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine (PubChem CID 97160617) has the molecular formula C18H19F4NOS and a molecular weight of 373.42 g/mol. Its IUPAC name is (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
PubChem CID97160617
Molecular FormulaC18H19F4NOS
Molecular Weight373.42 g/mol
Exact Mass373.11
IUPAC Name(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
SMILESC[C@H](c1ccc([S@](C)=O)cc1)N(C)Cc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F4NOS/c1-12(14-4-6-17(7-5-14)25(3)24)23(2)11-13-8-15(18(20,21)22)10-16(19)9-13/h4-10,12H,11H2,1-3H3/t12-,25+/m1/s1
InChIKeyUFGCVWOJVJAZIE-YDBLSZJJSA-N
XLogP4.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine?
The IUPAC name of (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine (CID 97160617) is (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine.
What is the SMILES notation for (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine?
The canonical SMILES for (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine is C[C@H](c1ccc([S@](C)=O)cc1)N(C)Cc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine?
The InChIKey is UFGCVWOJVJAZIE-YDBLSZJJSA-N. The full InChI is InChI=1S/C18H19F4NOS/c1-12(14-4-6-17(7-5-14)25(3)24)23(2)11-13-8-15(18(20,21)22)10-16(19)9-13/h4-10,12H,11H2,1-3H3/t12-,25+/m1/s1.
What are the key properties of (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine?
(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine has a molecular weight of 373.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine is sourced from PubChem (CID 97160617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).