N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline

C23H16F3N3O2 — CID 174518806

IUPACN-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C23H16F3N3O2/c24-23(25,26)21-9-3-8-20-19(10-11-27-22(20)21)16-5-2-6-17(13-16)28-14-15-4-1-7-18(12-15)29(30)31/h1-13,28H,14H2
InChIKeyJHYMMFPAWLOVLF-UHFFFAOYSA-N
MW423.39 g/mol
LogP6.44
Rot. Bonds5

About N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline

N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline (PubChem CID 174518806) has the molecular formula C23H16F3N3O2 and a molecular weight of 423.39 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline
PubChem CID174518806
Molecular FormulaC23H16F3N3O2
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC NameN-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C23H16F3N3O2/c24-23(25,26)21-9-3-8-20-19(10-11-27-22(20)21)16-5-2-6-17(13-16)28-14-15-4-1-7-18(12-15)29(30)31/h1-13,28H,14H2
InChIKeyJHYMMFPAWLOVLF-UHFFFAOYSA-N
XLogP6.44
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 56.44
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

4-(3-nitrophenyl)-8-(trifluoromethyl)quinoline
CID 174518716
[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]methanol
CID 174518736
2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
CID 87202457
N-[(4-propan-2-ylphenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline
CID 174504635
N-ethyl-3-[8-(trifluoromethyl)quinolin-4-yl]aniline
CID 174518869
N-[(2-fluorophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline
CID 90903736
6-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid
CID 25224643
4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
CID 133282731
2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
CID 25225379
N-[(2-methoxyphenyl)methyl]-1-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methanamine
CID 174518702
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline
CID 66914151
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline?
The IUPAC name of N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline (CID 174518806) is N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline is O=[N+]([O-])c1cccc(CNc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline?
The InChIKey is JHYMMFPAWLOVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O2/c24-23(25,26)21-9-3-8-20-19(10-11-27-22(20)21)16-5-2-6-17(13-16)28-14-15-4-1-7-18(12-15)29(30)31/h1-13,28H,14H2.
What are the key properties of N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline?
N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline has a molecular weight of 423.39 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline is sourced from PubChem (CID 174518806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).