N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline

C15H20F3N5O4 — CID 124559492

IUPACN-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESC[C@@H](CN1CCN(C)CC1)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20F3N5O4/c1-10(9-21-5-3-20(2)4-6-21)19-14-12(22(24)25)7-11(15(16,17)18)8-13(14)23(26)27/h7-8,10,19H,3-6,9H2,1-2H3/t10-/m0/s1
InChIKeyJLCQVWXVBYMVOP-JTQLQIEISA-N
MW391.35 g/mol
LogP2.57
Rot. Bonds6

About N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline

N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 124559492) has the molecular formula C15H20F3N5O4 and a molecular weight of 391.35 g/mol. Its IUPAC name is N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID124559492
Molecular FormulaC15H20F3N5O4
Molecular Weight391.35 g/mol
Exact Mass391.15
IUPAC NameN-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESC[C@@H](CN1CCN(C)CC1)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20F3N5O4/c1-10(9-21-5-3-20(2)4-6-21)19-14-12(22(24)25)7-11(15(16,17)18)8-13(14)23(26)27/h7-8,10,19H,3-6,9H2,1-2H3/t10-/m0/s1
InChIKeyJLCQVWXVBYMVOP-JTQLQIEISA-N
XLogP2.57
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine
CID 133293077
N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline
CID 76956339
N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline
CID 133401588
2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide
CID 154362237
(3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 121271765
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
2-chloro-6-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 62085677
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55359526
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
CID 60964780
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol
CID 3334462

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline (CID 124559492) is N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline is C[C@@H](CN1CCN(C)CC1)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is JLCQVWXVBYMVOP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20F3N5O4/c1-10(9-21-5-3-20(2)4-6-21)19-14-12(22(24)25)7-11(15(16,17)18)8-13(14)23(26)27/h7-8,10,19H,3-6,9H2,1-2H3/t10-/m0/s1.
What are the key properties of N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline?
N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 391.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 124559492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).