N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine

C11H11F3N2O2 — CID 71650369

IUPACN-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
SMILESO=[N+]([O-])c1cccc(CN(C2CC2)C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)15(9-4-5-9)7-8-2-1-3-10(6-8)16(17)18/h1-3,6,9H,4-5,7H2
InChIKeyUQLXDVWUPXHHBQ-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.08
Rot. Bonds4

About N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine

N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine (PubChem CID 71650369) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
PubChem CID71650369
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC NameN-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
SMILESO=[N+]([O-])c1cccc(CN(C2CC2)C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)15(9-4-5-9)7-8-2-1-3-10(6-8)16(17)18/h1-3,6,9H,4-5,7H2
InChIKeyUQLXDVWUPXHHBQ-UHFFFAOYSA-N
XLogP3.08
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71650499
2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid
CID 60833489
N-cyclopentyl-2-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 122145985
2-amino-N-cyclopropyl-N-[(3-nitrophenyl)methyl]-2-phenylacetamide
CID 86784319
N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746
2-methyl-N-(2-methylpropyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 52525630
3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid
CID 122018507
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine
CID 112842490
N-[(3-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 60805967
N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434614
N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine
CID 62976814
N-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 133472768

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine (CID 71650369) is N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine is O=[N+]([O-])c1cccc(CN(C2CC2)C(F)(F)F)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine?
The InChIKey is UQLXDVWUPXHHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c12-11(13,14)15(9-4-5-9)7-8-2-1-3-10(6-8)16(17)18/h1-3,6,9H,4-5,7H2.
What are the key properties of N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine?
N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine has a molecular weight of 260.21 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine is sourced from PubChem (CID 71650369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).