N-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide

C13H14F3NO — CID 113234698

IUPACN-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide
SMILESCC1(C)CC1CNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H14F3NO/c1-13(2)5-8(13)6-17-12(18)7-3-9(14)11(16)10(15)4-7/h3-4,8H,5-6H2,1-2H3,(H,17,18)
InChIKeyBRXWXZNXKUOPHU-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.88
Rot. Bonds3

About N-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide

N-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide (PubChem CID 113234698) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is N-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide
PubChem CID113234698
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC NameN-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide
SMILESCC1(C)CC1CNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H14F3NO/c1-13(2)5-8(13)6-17-12(18)7-3-9(14)11(16)10(15)4-7/h3-4,8H,5-6H2,1-2H3,(H,17,18)
InChIKeyBRXWXZNXKUOPHU-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethylcyclohexyl)methyl]-3,4,5-trifluorobenzamide
CID 63482414
3,4,5-trifluoro-N-(1-methylcyclopropyl)benzamide
CID 115634311
3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide
CID 63235633
3,4,5-trifluoro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 64910898
N-[(2,2-dimethylcyclopropyl)methyl]-4-fluoro-2-methylbenzamide
CID 103820451
3,4,5-trifluoro-N-(2-oxopropyl)benzamide
CID 64997335
N-[(2,2-dimethylcyclopropyl)methyl]-3-hydroxy-4-methoxybenzamide
CID 103728984
N-[(2,2-dimethylcyclopropyl)methyl]-2-methyl-4-(methylamino)benzamide
CID 114109638
3,4,5-trifluoro-N-(oxan-3-ylmethyl)benzamide
CID 55159260
3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide
CID 115627840
N-[2-(cyclopropanecarbonylamino)ethyl]-3,4,5-trifluorobenzamide
CID 115610674
methane;3,4,5-trifluoro-N-methylbenzamide
CID 162072247

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide?
The IUPAC name of N-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide (CID 113234698) is N-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide?
The canonical SMILES for N-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide is CC1(C)CC1CNC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide?
The InChIKey is BRXWXZNXKUOPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-13(2)5-8(13)6-17-12(18)7-3-9(14)11(16)10(15)4-7/h3-4,8H,5-6H2,1-2H3,(H,17,18).
What are the key properties of N-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide?
N-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide has a molecular weight of 257.25 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylcyclopropyl)methyl]-3,4,5-trifluorobenzamide is sourced from PubChem (CID 113234698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).