N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline

C14H11F3N2O2 — CID 107334451

IUPACN-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(NCc2ccc(C(F)F)cc2)c1
InChIInChI=1S/C14H11F3N2O2/c15-11-5-12(7-13(6-11)19(20)21)18-8-9-1-3-10(4-2-9)14(16)17/h1-7,14,18H,8H2
InChIKeyZSDRBXDGLVCIOZ-UHFFFAOYSA-N
MW296.25 g/mol
LogP4.28
Rot. Bonds5

About N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline

N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline (PubChem CID 107334451) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
PubChem CID107334451
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC NameN-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(NCc2ccc(C(F)F)cc2)c1
InChIInChI=1S/C14H11F3N2O2/c15-11-5-12(7-13(6-11)19(20)21)18-8-9-1-3-10(4-2-9)14(16)17/h1-7,14,18H,8H2
InChIKeyZSDRBXDGLVCIOZ-UHFFFAOYSA-N
XLogP4.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
CID 107334714
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 107334664
N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 115980258
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747
N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline
CID 107334455
5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid
CID 81088036
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline?
The IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline (CID 107334451) is N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline?
The canonical SMILES for N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline is O=[N+]([O-])c1cc(F)cc(NCc2ccc(C(F)F)cc2)c1.
What is the InChIKey of N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline?
The InChIKey is ZSDRBXDGLVCIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-11-5-12(7-13(6-11)19(20)21)18-8-9-1-3-10(4-2-9)14(16)17/h1-7,14,18H,8H2.
What are the key properties of N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline?
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline has a molecular weight of 296.25 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline is sourced from PubChem (CID 107334451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).