N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C14H18F3N3O2 — CID 119126967

IUPACN-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESO=[N+]([O-])c1ccccc1CNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)10-19-6-5-11(9-19)7-18-8-12-3-1-2-4-13(12)20(21)22/h1-4,11,18H,5-10H2
InChIKeyHXFUTJGQWXHBST-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.57
Rot. Bonds6

About N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 119126967) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID119126967
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC NameN-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESO=[N+]([O-])c1ccccc1CNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)10-19-6-5-11(9-19)7-18-8-12-3-1-2-4-13(12)20(21)22/h1-4,11,18H,5-10H2
InChIKeyHXFUTJGQWXHBST-UHFFFAOYSA-N
XLogP2.57
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

N-[(3-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126966
N-[(2-methoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60856631
N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 94140110
5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide
CID 94797186
N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60855303
4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5057635
N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 63847912
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 67027571
1-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 60856164
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 115885459
N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60856141

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 119126967) is N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is O=[N+]([O-])c1ccccc1CNCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is HXFUTJGQWXHBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c15-14(16,17)10-19-6-5-11(9-19)7-18-8-12-3-1-2-4-13(12)20(21)22/h1-4,11,18H,5-10H2.
What are the key properties of N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 317.31 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 119126967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).