3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine

C16H22F3NO3 — CID 134521046

IUPAC3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine
SMILESCOC(OC)c1c(F)cc(OC2CCN(CCCF)C2)cc1F
InChIInChI=1S/C16H22F3NO3/c1-21-16(22-2)15-13(18)8-12(9-14(15)19)23-11-4-7-20(10-11)6-3-5-17/h8-9,11,16H,3-7,10H2,1-2H3
InChIKeyXHNHMZZMGLUOTN-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.07
Rot. Bonds8

About 3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine

3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine (PubChem CID 134521046) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine.

Molecular Properties

Compound Name3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine
PubChem CID134521046
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine
SMILESCOC(OC)c1c(F)cc(OC2CCN(CCCF)C2)cc1F
InChIInChI=1S/C16H22F3NO3/c1-21-16(22-2)15-13(18)8-12(9-14(15)19)23-11-4-7-20(10-11)6-3-5-17/h8-9,11,16H,3-7,10H2,1-2H3
InChIKeyXHNHMZZMGLUOTN-UHFFFAOYSA-N
XLogP3.07
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine
CID 154703687
3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride
CID 154791786
3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol
CID 134521151
4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxybenzoyl chloride
CID 134520891
1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
CID 174110254
5-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyridine-2-carbaldehyde
CID 174210863
5-bromo-2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidine
CID 134521035
(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 164982259
2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-5-iodopyridine
CID 134521069
3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propan-1-amine
CID 15624038
6-(2,4-difluoro-3-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 130232784
5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine
CID 130357543

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine?
The IUPAC name of 3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine (CID 134521046) is 3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine.
What is the SMILES notation for 3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine?
The canonical SMILES for 3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine is COC(OC)c1c(F)cc(OC2CCN(CCCF)C2)cc1F.
What is the InChIKey of 3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine?
The InChIKey is XHNHMZZMGLUOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-21-16(22-2)15-13(18)8-12(9-14(15)19)23-11-4-7-20(10-11)6-3-5-17/h8-9,11,16H,3-7,10H2,1-2H3.
What are the key properties of 3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine?
3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine has a molecular weight of 333.35 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine is sourced from PubChem (CID 134521046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).