3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline

C17H16F2N2O4 — CID 133321069

IUPAC3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC2CCOc3ccccc32)cc1OC(F)F
InChIInChI=1S/C17H16F2N2O4/c18-17(19)25-16-9-12(5-6-14(16)21(22)23)20-10-11-7-8-24-15-4-2-1-3-13(11)15/h1-6,9,11,17,20H,7-8,10H2
InChIKeyVCURDPUOULUCOF-UHFFFAOYSA-N
MW350.32 g/mol
LogP4.17
Rot. Bonds6

About 3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline

3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline (PubChem CID 133321069) has the molecular formula C17H16F2N2O4 and a molecular weight of 350.32 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline
PubChem CID133321069
Molecular FormulaC17H16F2N2O4
Molecular Weight350.32 g/mol
Exact Mass350.11
IUPAC Name3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC2CCOc3ccccc32)cc1OC(F)F
InChIInChI=1S/C17H16F2N2O4/c18-17(19)25-16-9-12(5-6-14(16)21(22)23)20-10-11-7-8-24-15-4-2-1-3-13(11)15/h1-6,9,11,17,20H,7-8,10H2
InChIKeyVCURDPUOULUCOF-UHFFFAOYSA-N
XLogP4.17
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
CID 133324092
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-fluoroaniline
CID 115756557
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodoaniline
CID 104768255
N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133333462
3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
CID 133352953
N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine
CID 133474039
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-(methoxymethyl)aniline
CID 115756563
1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol
CID 133428062
N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine
CID 133430442
4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline
CID 83006126
2-(difluoromethoxy)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)aniline
CID 79218655

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline?
The IUPAC name of 3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline (CID 133321069) is 3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline?
The canonical SMILES for 3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NCC2CCOc3ccccc32)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline?
The InChIKey is VCURDPUOULUCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O4/c18-17(19)25-16-9-12(5-6-14(16)21(22)23)20-10-11-7-8-24-15-4-2-1-3-13(11)15/h1-6,9,11,17,20H,7-8,10H2.
What are the key properties of 3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline?
3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline has a molecular weight of 350.32 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline is sourced from PubChem (CID 133321069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).