N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline

C15H13F3N2O3 — CID 133350682

IUPACN-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline
SMILESCC(Nc1cccc(F)c1[N+](=O)[O-])c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H13F3N2O3/c1-9(10-5-7-11(8-6-10)23-15(17)18)19-13-4-2-3-12(16)14(13)20(21)22/h2-9,15,19H,1H3
InChIKeyAECBXSNYZFRYPC-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.51
Rot. Bonds6

About N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline (PubChem CID 133350682) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline
PubChem CID133350682
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline
SMILESCC(Nc1cccc(F)c1[N+](=O)[O-])c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H13F3N2O3/c1-9(10-5-7-11(8-6-10)23-15(17)18)19-13-4-2-3-12(16)14(13)20(21)22/h2-9,15,19H,1H3
InChIKeyAECBXSNYZFRYPC-UHFFFAOYSA-N
XLogP4.51
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.51
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

3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline
CID 61226059
N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline
CID 102605128
3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80833387
2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
CID 25345829
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
2-N-(3-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733586
2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline
CID 107598304
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2,5-difluoroaniline
CID 43104475
3-(3-fluoro-2-nitroanilino)butan-1-ol
CID 79003358
methyl 2-(3-fluoro-2-nitroanilino)propanoate
CID 60790084
3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 47389861
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoroaniline
CID 43099103

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline (CID 133350682) is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline is CC(Nc1cccc(F)c1[N+](=O)[O-])c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline?
The InChIKey is AECBXSNYZFRYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-9(10-5-7-11(8-6-10)23-15(17)18)19-13-4-2-3-12(16)14(13)20(21)22/h2-9,15,19H,1H3.
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline?
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline has a molecular weight of 326.27 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline is sourced from PubChem (CID 133350682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).