2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide

C12H11F5N2O2 — CID 114760608

IUPAC2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCNC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11F5N2O2/c13-6-5(7(14)9(16)10(17)8(6)15)11(20)19-4-12(21)1-2-18-3-12/h18,21H,1-4H2,(H,19,20)
InChIKeyALXSQWZHGDABFQ-UHFFFAOYSA-N
MW310.22 g/mol
LogP0.84
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide

2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide (PubChem CID 114760608) has the molecular formula C12H11F5N2O2 and a molecular weight of 310.22 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide
PubChem CID114760608
Molecular FormulaC12H11F5N2O2
Molecular Weight310.22 g/mol
Exact Mass310.07
IUPAC Name2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCNC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11F5N2O2/c13-6-5(7(14)9(16)10(17)8(6)15)11(20)19-4-12(21)1-2-18-3-12/h18,21H,1-4H2,(H,19,20)
InChIKeyALXSQWZHGDABFQ-UHFFFAOYSA-N
XLogP0.84
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3-hydroxypyrrolidin-3-yl)methyl]-1,1-dimethylurea
CID 114760994
N-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]-4-piperidin-1-ylbenzamide
CID 99942311
4,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide
CID 114760533
3,4,5-trifluoro-N-[(3-hydroxyazetidin-3-yl)methyl]benzamide
CID 114189501
1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride
CID 154903222
N-[(3-hydroxypyrrolidin-3-yl)methyl]-2,4-dimethylbenzamide
CID 114760620
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide
CID 114760745
2-chloro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-5-(trifluoromethyl)benzamide;hydrochloride
CID 154901624
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(2,4,5-trimethylphenyl)benzamide
CID 119059858
3,3-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]cyclopentane-1-carboxamide
CID 114226262
N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide
CID 114760777
N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-4-(4-methylsulfonylphenyl)benzamide
CID 126448894

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide (CID 114760608) is 2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide is O=C(NCC1(O)CCNC1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide?
The InChIKey is ALXSQWZHGDABFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2O2/c13-6-5(7(14)9(16)10(17)8(6)15)11(20)19-4-12(21)1-2-18-3-12/h18,21H,1-4H2,(H,19,20).
What are the key properties of 2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide?
2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide has a molecular weight of 310.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 114760608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).