N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline

C18H21F3N3O3+ — CID 8894644

IUPACN-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NC[C@@H](c1ccco1)[NH+]1CCCCC1
InChIInChI=1S/C18H20F3N3O3/c19-18(20,21)13-6-7-14(15(11-13)24(25)26)22-12-16(17-5-4-10-27-17)23-8-2-1-3-9-23/h4-7,10-11,16,22H,1-3,8-9,12H2/p+1/t16-/m0/s1
InChIKeyMMBQFCKHMLAAAQ-INIZCTEOSA-O
MW384.38 g/mol
LogP3.43
Rot. Bonds6

About N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline

N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 8894644) has the molecular formula C18H21F3N3O3+ and a molecular weight of 384.38 g/mol. Its IUPAC name is N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID8894644
Molecular FormulaC18H21F3N3O3+
Molecular Weight384.38 g/mol
Exact Mass384.15
IUPAC NameN-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NC[C@@H](c1ccco1)[NH+]1CCCCC1
InChIInChI=1S/C18H20F3N3O3/c19-18(20,21)13-6-7-14(15(11-13)24(25)26)22-12-16(17-5-4-10-27-17)23-8-2-1-3-9-23/h4-7,10-11,16,22H,1-3,8-9,12H2/p+1/t16-/m0/s1
InChIKeyMMBQFCKHMLAAAQ-INIZCTEOSA-O
XLogP3.43
TPSA72.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9183305
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 75415547
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 66106895
2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
CID 55549465
2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 79492292
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3934566
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
1-(furan-2-yl)-N,N-dimethyl-N'-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 4845767
4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile
CID 16558694
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133405796

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline (CID 8894644) is N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC[C@@H](c1ccco1)[NH+]1CCCCC1.
What is the InChIKey of N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is MMBQFCKHMLAAAQ-INIZCTEOSA-O. The full InChI is InChI=1S/C18H20F3N3O3/c19-18(20,21)13-6-7-14(15(11-13)24(25)26)22-12-16(17-5-4-10-27-17)23-8-2-1-3-9-23/h4-7,10-11,16,22H,1-3,8-9,12H2/p+1/t16-/m0/s1.
What are the key properties of N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 384.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 8894644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).