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

C18H19F4NOS — CID 97160619

IUPAC(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(R)-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-XELLLNAOSA-N
MW373.42 g/mol
LogP4.77
Rot. Bonds5

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

(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(R)-methylsulfinyl]phenyl]ethanamine (PubChem CID 97160619) 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-[(R)-methylsulfinyl]phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(R)-methylsulfinyl]phenyl]ethanamine
PubChem CID97160619
Molecular FormulaC18H19F4NOS
Molecular Weight373.42 g/mol
Exact Mass373.11
IUPAC Name(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(R)-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-XELLLNAOSA-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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Related Compounds

(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
CID 97160617
4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 136550721
(1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
CID 129403201
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide
CID 146101915
2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
CID 65071606
N-methyl-1-(4-methylsulfinylphenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 119932369
N-methyl-N-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 71977898
N'-methyl-N'-[1-[4-(trifluoromethyl)phenyl]ethyl]ethane-1,2-diamine
CID 62682731
(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 118492083
1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-one
CID 70064729
1-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 118088070
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide
CID 98768521

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(R)-methylsulfinyl]phenyl]ethanamine?
The IUPAC name of (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(R)-methylsulfinyl]phenyl]ethanamine (CID 97160619) is (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(R)-methylsulfinyl]phenyl]ethanamine.
What is the SMILES notation for (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(R)-methylsulfinyl]phenyl]ethanamine?
The canonical SMILES for (1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(R)-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-[(R)-methylsulfinyl]phenyl]ethanamine?
The InChIKey is UFGCVWOJVJAZIE-XELLLNAOSA-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-[(R)-methylsulfinyl]phenyl]ethanamine?
(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(R)-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-[(R)-methylsulfinyl]phenyl]ethanamine is sourced from PubChem (CID 97160619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).