N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine

C15H16F2N2O3 — CID 133430442

IUPACN-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine
SMILESO=[N+]([O-])c1ccc(NC2C3C4CCC(C4)C23)cc1OC(F)F
InChIInChI=1S/C15H16F2N2O3/c16-15(17)22-11-6-9(3-4-10(11)19(20)21)18-14-12-7-1-2-8(5-7)13(12)14/h3-4,6-8,12-15,18H,1-2,5H2
InChIKeyMVUSDBHPHLQQLL-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.65
Rot. Bonds5

About N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine

N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine (PubChem CID 133430442) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine
PubChem CID133430442
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC NameN-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine
SMILESO=[N+]([O-])c1ccc(NC2C3C4CCC(C4)C23)cc1OC(F)F
InChIInChI=1S/C15H16F2N2O3/c16-15(17)22-11-6-9(3-4-10(11)19(20)21)18-14-12-7-1-2-8(5-7)13(12)14/h3-4,6-8,12-15,18H,1-2,5H2
InChIKeyMVUSDBHPHLQQLL-UHFFFAOYSA-N
XLogP3.65
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.65
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

trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
CID 133495377
cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine
CID 100638219
N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine
CID 133474039
1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol
CID 133428062
N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133333462
2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
CID 133324092
N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine
CID 133330169
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
CID 133352953
3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline
CID 133321069
3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459069
N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133319279

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine?
The IUPAC name of N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine (CID 133430442) is N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine is O=[N+]([O-])c1ccc(NC2C3C4CCC(C4)C23)cc1OC(F)F.
What is the InChIKey of N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine?
The InChIKey is MVUSDBHPHLQQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3/c16-15(17)22-11-6-9(3-4-10(11)19(20)21)18-14-12-7-1-2-8(5-7)13(12)14/h3-4,6-8,12-15,18H,1-2,5H2.
What are the key properties of N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine?
N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine has a molecular weight of 310.30 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine is sourced from PubChem (CID 133430442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).