2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide

C12H13F3N2O — CID 80564595

IUPAC2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide
SMILESO=C(NCC1CCNC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13F3N2O/c13-9-2-1-8(10(14)11(9)15)12(18)17-6-7-3-4-16-5-7/h1-2,7,16H,3-6H2,(H,17,18)
InChIKeyBNNWQPOVLGTQKW-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.44
Rot. Bonds3

About 2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide

2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide (PubChem CID 80564595) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide
PubChem CID80564595
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide
SMILESO=C(NCC1CCNC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13F3N2O/c13-9-2-1-8(10(14)11(9)15)12(18)17-6-7-3-4-16-5-7/h1-2,7,16H,3-6H2,(H,17,18)
InChIKeyBNNWQPOVLGTQKW-UHFFFAOYSA-N
XLogP1.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-fluoro-N-(pyrrolidin-3-ylmethyl)benzamide
CID 81267075
2,3,4-trifluoro-N-(2-piperidin-3-ylethyl)benzamide
CID 79749359
N-[(4-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide
CID 106124628
2,3,4-trifluoro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79749815
2,3,4-trifluoro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451891
2,3,4-trifluoro-N-(piperidin-2-ylmethyl)benzamide
CID 79749991
N-[(1-acetylpiperidin-4-yl)methyl]-2,3,4-trifluorobenzamide
CID 110736173
2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564481
4-methoxy-2,3-dimethyl-N-(pyrrolidin-3-ylmethyl)benzamide
CID 115271837
2,3,4-trifluoro-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzamide
CID 108932810
2,4,5-trimethyl-N-(pyrrolidin-3-ylmethyl)benzamide
CID 115271836
2-oxo-N-(pyrrolidin-3-ylmethyl)-1H-pyridine-3-carboxamide
CID 80564171

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide?
The IUPAC name of 2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide (CID 80564595) is 2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide.
What is the SMILES notation for 2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide?
The canonical SMILES for 2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide is O=C(NCC1CCNC1)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide?
The InChIKey is BNNWQPOVLGTQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c13-9-2-1-8(10(14)11(9)15)12(18)17-6-7-3-4-16-5-7/h1-2,7,16H,3-6H2,(H,17,18).
What are the key properties of 2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide?
2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide has a molecular weight of 258.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide is sourced from PubChem (CID 80564595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).