N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine

C17H21F3N4O5 — CID 133305309

IUPACN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NC1CCN(CC2CCOC2)CC1
InChIInChI=1S/C17H21F3N4O5/c18-17(19,20)12-7-14(23(25)26)16(15(8-12)24(27)28)21-13-1-4-22(5-2-13)9-11-3-6-29-10-11/h7-8,11,13,21H,1-6,9-10H2
InChIKeyPJNJDAXTUUYWGH-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.43
Rot. Bonds6

About N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine

N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine (PubChem CID 133305309) has the molecular formula C17H21F3N4O5 and a molecular weight of 418.37 g/mol. Its IUPAC name is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
PubChem CID133305309
Molecular FormulaC17H21F3N4O5
Molecular Weight418.37 g/mol
Exact Mass418.15
IUPAC NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NC1CCN(CC2CCOC2)CC1
InChIInChI=1S/C17H21F3N4O5/c18-17(19,20)12-7-14(23(25)26)16(15(8-12)24(27)28)21-13-1-4-22(5-2-13)9-11-3-6-29-10-11/h7-8,11,13,21H,1-6,9-10H2
InChIKeyPJNJDAXTUUYWGH-UHFFFAOYSA-N
XLogP3.43
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.43
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

N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305227
N-(2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305220
1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348549
5-nitro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]pyridin-2-amine
CID 133305273
N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133340517
6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
CID 137271087
N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine
CID 97322617
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine
CID 133317841
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 24956565
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine
CID 71370897
4-bromo-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]pyridin-2-amine
CID 124886630
1-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]amino]pyrazin-2-one
CID 124515152

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine?
The IUPAC name of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine (CID 133305309) is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine.
What is the SMILES notation for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine?
The canonical SMILES for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NC1CCN(CC2CCOC2)CC1.
What is the InChIKey of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine?
The InChIKey is PJNJDAXTUUYWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O5/c18-17(19,20)12-7-14(23(25)26)16(15(8-12)24(27)28)21-13-1-4-22(5-2-13)9-11-3-6-29-10-11/h7-8,11,13,21H,1-6,9-10H2.
What are the key properties of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine?
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine has a molecular weight of 418.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 133305309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).