N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide

C13H17F2N2O+ — CID 4742166

IUPACN-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide
SMILESO=C(CC[NH+]1CCCC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O/c14-11-4-3-10(9-12(11)15)16-13(18)5-8-17-6-1-2-7-17/h3-4,9H,1-2,5-8H2,(H,16,18)/p+1
InChIKeyHXEXVFQUVYWITO-UHFFFAOYSA-O
MW255.29 g/mol
LogP0.97
Rot. Bonds4

About N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide

N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide (PubChem CID 4742166) has the molecular formula C13H17F2N2O+ and a molecular weight of 255.29 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide
PubChem CID4742166
Molecular FormulaC13H17F2N2O+
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC NameN-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide
SMILESO=C(CC[NH+]1CCCC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O/c14-11-4-3-10(9-12(11)15)16-13(18)5-8-17-6-1-2-7-17/h3-4,9H,1-2,5-8H2,(H,16,18)/p+1
InChIKeyHXEXVFQUVYWITO-UHFFFAOYSA-O
XLogP0.97
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3,4-difluorophenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 6937838
2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide
CID 2655283
ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5159237
N,N'-bis(3,4-difluorophenyl)butanediamide
CID 896186
N-(3-chlorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide
CID 4745825
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide
CID 3419888
N-(3,4-difluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654003
3-(azepan-1-yl)-N-(3,4-difluorophenyl)propanamide;hydrochloride
CID 90483211
N-(3,4-difluorophenyl)-N'-hydroxyoctanediamide
CID 58624316
5-chloro-N-(3,4-difluorophenyl)pentanamide
CID 28971468
N-(3,4-difluorophenyl)propanamide
CID 4285365

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide?
The IUPAC name of N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide (CID 4742166) is N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide is O=C(CC[NH+]1CCCC1)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide?
The InChIKey is HXEXVFQUVYWITO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16F2N2O/c14-11-4-3-10(9-12(11)15)16-13(18)5-8-17-6-1-2-7-17/h3-4,9H,1-2,5-8H2,(H,16,18)/p+1.
What are the key properties of N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide?
N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide has a molecular weight of 255.29 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide is sourced from PubChem (CID 4742166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).