N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine

C18H18F2N2O4 — CID 133474039

IUPACN-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCOC(c3ccccc3)C2)cc1OC(F)F
InChIInChI=1S/C18H18F2N2O4/c19-18(20)26-17-11-13(6-7-15(17)22(23)24)21-14-8-9-25-16(10-14)12-4-2-1-3-5-12/h1-7,11,14,16,18,21H,8-10H2
InChIKeyBEOCTYCEZDQJOP-UHFFFAOYSA-N
MW364.35 g/mol
LogP4.53
Rot. Bonds6

About N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine

N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine (PubChem CID 133474039) has the molecular formula C18H18F2N2O4 and a molecular weight of 364.35 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine
PubChem CID133474039
Molecular FormulaC18H18F2N2O4
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC NameN-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCOC(c3ccccc3)C2)cc1OC(F)F
InChIInChI=1S/C18H18F2N2O4/c19-18(20)26-17-11-13(6-7-15(17)22(23)24)21-14-8-9-25-16(10-14)12-4-2-1-3-5-12/h1-7,11,14,16,18,21H,8-10H2
InChIKeyBEOCTYCEZDQJOP-UHFFFAOYSA-N
XLogP4.53
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.53
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

N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine
CID 133474059
cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine
CID 100638219
N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine
CID 133430442
N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine
CID 133473991
N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133333462
trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
CID 133495377
methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate
CID 133474056
3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline
CID 133321069
1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol
CID 133428062
1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine
CID 133333712
4-amino-3-nitro-N-(2-phenyloxan-4-yl)benzamide
CID 154862046
N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine
CID 133330169

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine?
The IUPAC name of N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine (CID 133474039) is N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine is O=[N+]([O-])c1ccc(NC2CCOC(c3ccccc3)C2)cc1OC(F)F.
What is the InChIKey of N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine?
The InChIKey is BEOCTYCEZDQJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4/c19-18(20)26-17-11-13(6-7-15(17)22(23)24)21-14-8-9-25-16(10-14)12-4-2-1-3-5-12/h1-7,11,14,16,18,21H,8-10H2.
What are the key properties of N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine?
N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine has a molecular weight of 364.35 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine is sourced from PubChem (CID 133474039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).