N-(heptan-2-yl)-4-(2,2,2-trifluoroacetyl)benzamide

C16H20F3NO2 — CID 44438410

IUPACN-heptan-2-yl-4-(2,2,2-trifluoroacetyl)benzamide
SMILESCCCCCC(C)NC(=O)C1=CC=C(C=C1)C(=O)C(F)(F)F
InChIInChI=1S/C16H20F3NO2/c1-3-4-5-6-11(2)20-15(22)13-9-7-12(8-10-13)14(21)16(17,18)19/h7-11H,3-6H2,1-2H3,(H,20,22)
InChIKeyIWIIKEDJKAXLGA-UHFFFAOYSA-N
MW315.33 g/mol
LogP4.80
Rot. Bonds7

About N-(heptan-2-yl)-4-(2,2,2-trifluoroacetyl)benzamide

N-(heptan-2-yl)-4-(2,2,2-trifluoroacetyl)benzamide (PubChem CID 44438410) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-heptan-2-yl-4-(2,2,2-trifluoroacetyl)benzamide.

Molecular Properties

Compound NameN-(heptan-2-yl)-4-(2,2,2-trifluoroacetyl)benzamide
PubChem CID44438410
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC NameN-heptan-2-yl-4-(2,2,2-trifluoroacetyl)benzamide
SMILESCCCCCC(C)NC(=O)C1=CC=C(C=C1)C(=O)C(F)(F)F
InChIInChI=1S/C16H20F3NO2/c1-3-4-5-6-11(2)20-15(22)13-9-7-12(8-10-13)14(21)16(17,18)19/h7-11H,3-6H2,1-2H3,(H,20,22)
InChIKeyIWIIKEDJKAXLGA-UHFFFAOYSA-N
XLogP4.80
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity374

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Procarbazine
CID 4915
N-Propylbenzamide
CID 25354
Amylase
CID 71475145
N-Ethylbenzamide
CID 11959
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CID 76024
4-Methylethcathinone
CID 52988259
4-methyl-N-(2-phenylethyl)benzamide
CID 723105
4-(1,1-Dimethylethyl)-N-(phenylmethyl)benzamide
CID 809338
N,N-diethyl-4-((3-fluorophenyl)(piperidin-4-ylidene)methyl)benzamide
CID 10570940
N-Isopropylbenzamide
CID 79503
N-(2-Methylpropyl)benzamide
CID 95140
N-Ethyl-3-toluamide
CID 93103

Frequently Asked Questions

What is the IUPAC name of N-(heptan-2-yl)-4-(2,2,2-trifluoroacetyl)benzamide?
The IUPAC name of N-(heptan-2-yl)-4-(2,2,2-trifluoroacetyl)benzamide (CID 44438410) is N-heptan-2-yl-4-(2,2,2-trifluoroacetyl)benzamide.
What is the SMILES notation for N-(heptan-2-yl)-4-(2,2,2-trifluoroacetyl)benzamide?
The canonical SMILES for N-(heptan-2-yl)-4-(2,2,2-trifluoroacetyl)benzamide is CCCCCC(C)NC(=O)C1=CC=C(C=C1)C(=O)C(F)(F)F.
What is the InChIKey of N-(heptan-2-yl)-4-(2,2,2-trifluoroacetyl)benzamide?
The InChIKey is IWIIKEDJKAXLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-3-4-5-6-11(2)20-15(22)13-9-7-12(8-10-13)14(21)16(17,18)19/h7-11H,3-6H2,1-2H3,(H,20,22).
What are the key properties of N-(heptan-2-yl)-4-(2,2,2-trifluoroacetyl)benzamide?
N-(heptan-2-yl)-4-(2,2,2-trifluoroacetyl)benzamide has a molecular weight of 315.33 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(heptan-2-yl)-4-(2,2,2-trifluoroacetyl)benzamide is sourced from PubChem (CID 44438410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).