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

C15H20F3NOS — CID 129381498

IUPAC3-[[(R)-methylsulfinyl]methyl]-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]aniline
SMILESC[S@@](=O)Cc1cccc(N[C@H]2CCC[C@H](C(F)(F)F)C2)c1
InChIInChI=1S/C15H20F3NOS/c1-21(20)10-11-4-2-6-13(8-11)19-14-7-3-5-12(9-14)15(16,17)18/h2,4,6,8,12,14,19H,3,5,7,9-10H2,1H3/t12-,14-,21+/m0/s1
InChIKeyQTCHAFKQVPYPKF-QENPMARHSA-N
MW319.39 g/mol
LogP4.10
Rot. Bonds4

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

3-[[(R)-methylsulfinyl]methyl]-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 129381498) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-[[(R)-methylsulfinyl]methyl]-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name3-[[(R)-methylsulfinyl]methyl]-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]aniline
PubChem CID129381498
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name3-[[(R)-methylsulfinyl]methyl]-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]aniline
SMILESC[S@@](=O)Cc1cccc(N[C@H]2CCC[C@H](C(F)(F)F)C2)c1
InChIInChI=1S/C15H20F3NOS/c1-21(20)10-11-4-2-6-13(8-11)19-14-7-3-5-12(9-14)15(16,17)18/h2,4,6,8,12,14,19H,3,5,7,9-10H2,1H3/t12-,14-,21+/m0/s1
InChIKeyQTCHAFKQVPYPKF-QENPMARHSA-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

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

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Related Compounds

2-[[(R)-methylsulfinyl]methyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]aniline
CID 129381524
3-methoxy-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64758791
3-[[3-(trifluoromethyl)cyclohexyl]amino]benzonitrile
CID 64757163
N-[3-(methylsulfinylmethyl)phenyl]oxolan-3-amine
CID 115744260
N-(2-hydroxyethyl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]benzamide
CID 99625911
N-(3-cyclopropylcyclohexyl)-3-[(dimethylamino)methyl]aniline
CID 64596213
3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid
CID 122044442
2-fluoro-5-[[3-(trifluoromethyl)cyclohexyl]amino]benzamide
CID 64759606
2-ethyl-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64758818
4-[[3-(trifluoromethyl)cyclohexyl]amino]phenol
CID 64758814
3-amino-N-[3-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide
CID 119790385
3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]benzamide
CID 60977331

Frequently Asked Questions

What is the IUPAC name of 3-[[(R)-methylsulfinyl]methyl]-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 3-[[(R)-methylsulfinyl]methyl]-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]aniline (CID 129381498) is 3-[[(R)-methylsulfinyl]methyl]-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 3-[[(R)-methylsulfinyl]methyl]-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 3-[[(R)-methylsulfinyl]methyl]-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]aniline is C[S@@](=O)Cc1cccc(N[C@H]2CCC[C@H](C(F)(F)F)C2)c1.
What is the InChIKey of 3-[[(R)-methylsulfinyl]methyl]-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is QTCHAFKQVPYPKF-QENPMARHSA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-21(20)10-11-4-2-6-13(8-11)19-14-7-3-5-12(9-14)15(16,17)18/h2,4,6,8,12,14,19H,3,5,7,9-10H2,1H3/t12-,14-,21+/m0/s1.
What are the key properties of 3-[[(R)-methylsulfinyl]methyl]-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]aniline?
3-[[(R)-methylsulfinyl]methyl]-N-[(1S,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 3-[[(R)-methylsulfinyl]methyl]-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 129381498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).