2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline

C15H20F3NOS — CID 129381524

IUPAC2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline
SMILESC[S@@](=O)Cc1ccccc1N[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C15H20F3NOS/c1-21(20)10-11-5-2-3-8-14(11)19-13-7-4-6-12(9-13)15(16,17)18/h2-3,5,8,12-13,19H,4,6-7,9-10H2,1H3/t12-,13+,21+/m0/s1
InChIKeyGFZIKJSHUNTRHU-OSRJUQGESA-N
MW319.39 g/mol
LogP4.10
Rot. Bonds4

About 2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline

2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 129381524) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline
PubChem CID129381524
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline
SMILESC[S@@](=O)Cc1ccccc1N[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C15H20F3NOS/c1-21(20)10-11-5-2-3-8-14(11)19-13-7-4-6-12(9-13)15(16,17)18/h2-3,5,8,12-13,19H,4,6-7,9-10H2,1H3/t12-,13+,21+/m0/s1
InChIKeyGFZIKJSHUNTRHU-OSRJUQGESA-N
XLogP4.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methoxyethyl)-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 102848912
3-[[(R)-methylsulfinyl]methyl]-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]aniline
CID 129381498
2-ethyl-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64758818
1-(2-fluorophenyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534093
2-propyl-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 64753632
2-ethoxy-4-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64759426
4-[2-(2-ethylanilino)-2-oxoethyl]-N-[3-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide
CID 55590102
2-[(dimethylamino)methyl]-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448283
3-(2-hydroxyphenyl)-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]propanamide
CID 31061764
N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 43747379
2-[2-[[4-(trifluoromethyl)cyclohexyl]amino]phenyl]acetamide
CID 64754665
3-(2-aminophenyl)-N-[3-(trifluoromethyl)cyclohexyl]propanamide
CID 120608500

Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline (CID 129381524) is 2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline is C[S@@](=O)Cc1ccccc1N[C@@H]1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of 2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is GFZIKJSHUNTRHU-OSRJUQGESA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-21(20)10-11-5-2-3-8-14(11)19-13-7-4-6-12(9-13)15(16,17)18/h2-3,5,8,12-13,19H,4,6-7,9-10H2,1H3/t12-,13+,21+/m0/s1.
What are the key properties of 2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline?
2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline has a molecular weight of 319.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 129381524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).