N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide

C16H10F6N2O3 — CID 21361665

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10F6N2O3/c17-15(18,19)11-4-9(5-12(7-11)16(20,21)22)8-23-14(25)10-2-1-3-13(6-10)24(26)27/h1-7H,8H2,(H,23,25)
InChIKeySFXKFHTYBMOLFX-UHFFFAOYSA-N
MW392.26 g/mol
LogP4.56
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide (PubChem CID 21361665) has the molecular formula C16H10F6N2O3 and a molecular weight of 392.26 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
PubChem CID21361665
Molecular FormulaC16H10F6N2O3
Molecular Weight392.26 g/mol
Exact Mass392.06
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10F6N2O3/c17-15(18,19)11-4-9(5-12(7-11)16(20,21)22)8-23-14(25)10-2-1-3-13(6-10)24(26)27/h1-7H,8H2,(H,23,25)
InChIKeySFXKFHTYBMOLFX-UHFFFAOYSA-N
XLogP4.56
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 54.56
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

N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide
CID 27774214
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9049717
3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423219
3-[[2-[(3-nitrobenzoyl)amino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 24626073
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
CID 113258598
3-nitro-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340817

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide (CID 21361665) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide?
The InChIKey is SFXKFHTYBMOLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O3/c17-15(18,19)11-4-9(5-12(7-11)16(20,21)22)8-23-14(25)10-2-1-3-13(6-10)24(26)27/h1-7H,8H2,(H,23,25).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide has a molecular weight of 392.26 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 21361665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).