N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline

C14H11F3N2O2 — CID 22353776

IUPACN-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)11-3-5-12(6-4-11)18-9-10-1-7-13(8-2-10)19(20)21/h1-8,18H,9H2
InChIKeyMPLVREGPSNWFOY-UHFFFAOYSA-N
MW296.25 g/mol
LogP4.23
Rot. Bonds4

About N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline

N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 22353776) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
PubChem CID22353776
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC NameN-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)11-3-5-12(6-4-11)18-9-10-1-7-13(8-2-10)19(20)21/h1-8,18H,9H2
InChIKeyMPLVREGPSNWFOY-UHFFFAOYSA-N
XLogP4.23
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 54.23
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

4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
1-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 155032671
2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 43724024
2-fluoro-4-[(4-nitroanilino)methyl]phenol
CID 83325465
3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline
CID 29271564
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
4-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 62758232
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
CID 28653376

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline (CID 22353776) is N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline is O=[N+]([O-])c1ccc(CNc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is MPLVREGPSNWFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-14(16,17)11-3-5-12(6-4-11)18-9-10-1-7-13(8-2-10)19(20)21/h1-8,18H,9H2.
What are the key properties of N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline?
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 296.25 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 22353776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).