N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline

C14H12F2N2O3 — CID 133278069

IUPACN-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cccc(OC(F)F)c2)cc1
InChIInChI=1S/C14H12F2N2O3/c15-14(16)21-13-3-1-2-10(8-13)9-17-11-4-6-12(7-5-11)18(19)20/h1-8,14,17H,9H2
InChIKeyRVWDUQCHYODFIJ-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.81
Rot. Bonds6

About N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline

N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline (PubChem CID 133278069) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
PubChem CID133278069
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC NameN-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cccc(OC(F)F)c2)cc1
InChIInChI=1S/C14H12F2N2O3/c15-14(16)21-13-3-1-2-10(8-13)9-17-11-4-6-12(7-5-11)18(19)20/h1-8,14,17H,9H2
InChIKeyRVWDUQCHYODFIJ-UHFFFAOYSA-N
XLogP3.81
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.81
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

N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline
CID 133278049
N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide
CID 52679230
4-(difluoromethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 28623734
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline
CID 133274058
3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126211449
3-[[4-(difluoromethoxy)anilino]methyl]phenol
CID 28623903
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
3-[[3-(difluoromethoxy)anilino]methyl]phenol
CID 43698912
N-[(3-bromophenyl)methyl]-3-(difluoromethoxy)aniline
CID 43698745
N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 49391007
N-[4-(difluoromethoxy)phenyl]-2-(4-nitrophenyl)acetamide
CID 9405238
N-[[3-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 117281301

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline?
The IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline (CID 133278069) is N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline.
What is the SMILES notation for N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline?
The canonical SMILES for N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2cccc(OC(F)F)c2)cc1.
What is the InChIKey of N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline?
The InChIKey is RVWDUQCHYODFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c15-14(16)21-13-3-1-2-10(8-13)9-17-11-4-6-12(7-5-11)18(19)20/h1-8,14,17H,9H2.
What are the key properties of N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline?
N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline has a molecular weight of 294.26 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline is sourced from PubChem (CID 133278069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).