N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline

C15H14F2N2O3 — CID 78883004

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline
SMILESCc1c(NCc2ccccc2OC(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14F2N2O3/c1-10-12(6-4-7-13(10)19(20)21)18-9-11-5-2-3-8-14(11)22-15(16)17/h2-8,15,18H,9H2,1H3
InChIKeyAXOWVTQLDXVIMM-UHFFFAOYSA-N
MW308.28 g/mol
LogP4.12
Rot. Bonds6

About N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline

N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline (PubChem CID 78883004) has the molecular formula C15H14F2N2O3 and a molecular weight of 308.28 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline
PubChem CID78883004
Molecular FormulaC15H14F2N2O3
Molecular Weight308.28 g/mol
Exact Mass308.10
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline
SMILESCc1c(NCc2ccccc2OC(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14F2N2O3/c1-10-12(6-4-7-13(10)19(20)21)18-9-11-5-2-3-8-14(11)22-15(16)17/h2-8,15,18H,9H2,1H3
InChIKeyAXOWVTQLDXVIMM-UHFFFAOYSA-N
XLogP4.12
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 54.12
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

2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43785458
N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133373351
3-[[2-(difluoromethoxy)phenyl]methylamino]-4-nitrobenzonitrile
CID 90026938
2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509006
N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440760
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfanylaniline
CID 43683398
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
CID 18512135
N-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide
CID 9102534
4-fluoro-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509021
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
CID 104815836
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2119005

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline (CID 78883004) is N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline is Cc1c(NCc2ccccc2OC(F)F)cccc1[N+](=O)[O-].
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline?
The InChIKey is AXOWVTQLDXVIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O3/c1-10-12(6-4-7-13(10)19(20)21)18-9-11-5-2-3-8-14(11)22-15(16)17/h2-8,15,18H,9H2,1H3.
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline?
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline has a molecular weight of 308.28 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline is sourced from PubChem (CID 78883004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).