N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline

C17H25F3N2O3S — CID 96536322

IUPACN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline
SMILESC[C@@H]1CN(CCCCNc2ccc(S(=O)(=O)C(F)(F)F)cc2)C[C@H](C)O1
InChIInChI=1S/C17H25F3N2O3S/c1-13-11-22(12-14(2)25-13)10-4-3-9-21-15-5-7-16(8-6-15)26(23,24)17(18,19)20/h5-8,13-14,21H,3-4,9-12H2,1-2H3/t13-,14+
InChIKeyKSCVMEHHHAQEBS-OKILXGFUSA-N
MW394.46 g/mol
LogP3.28
Rot. Bonds7

About N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline

N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline (PubChem CID 96536322) has the molecular formula C17H25F3N2O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline
PubChem CID96536322
Molecular FormulaC17H25F3N2O3S
Molecular Weight394.46 g/mol
Exact Mass394.15
IUPAC NameN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline
SMILESC[C@@H]1CN(CCCCNc2ccc(S(=O)(=O)C(F)(F)F)cc2)C[C@H](C)O1
InChIInChI=1S/C17H25F3N2O3S/c1-13-11-22(12-14(2)25-13)10-4-3-9-21-15-5-7-16(8-6-15)26(23,24)17(18,19)20/h5-8,13-14,21H,3-4,9-12H2,1-2H3/t13-,14+
InChIKeyKSCVMEHHHAQEBS-OKILXGFUSA-N
XLogP3.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline
CID 112808868
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-fluorophenyl)urea
CID 51334001
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-methylphenyl)urea
CID 51334002
5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile
CID 133299884
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-phenylurea
CID 51333998
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-fluorophenyl)propanamide
CID 771352
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 51953215
N-(2-cyclopentylethyl)-4-(trifluoromethylsulfonyl)aniline
CID 63536611
4-(trifluoromethylsulfonyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63226683
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]butane-1-sulfonic acid
CID 9248889
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylpropan-2-amine
CID 60851499
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-fluoropyridin-2-amine
CID 97324812

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline (CID 96536322) is N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline is C[C@@H]1CN(CCCCNc2ccc(S(=O)(=O)C(F)(F)F)cc2)C[C@H](C)O1.
What is the InChIKey of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is KSCVMEHHHAQEBS-OKILXGFUSA-N. The full InChI is InChI=1S/C17H25F3N2O3S/c1-13-11-22(12-14(2)25-13)10-4-3-9-21-15-5-7-16(8-6-15)26(23,24)17(18,19)20/h5-8,13-14,21H,3-4,9-12H2,1-2H3/t13-,14+.
What are the key properties of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline?
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 394.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 96536322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).