3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine

C18H23F2NO2 — CID 166820280

IUPAC3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)N1CCC(c2ccc(OC(F)F)c(OCC3CC3)c2)C1
InChIInChI=1S/C18H23F2NO2/c1-12(2)21-8-7-15(10-21)14-5-6-16(23-18(19)20)17(9-14)22-11-13-3-4-13/h5-6,9,13,15,18H,1,3-4,7-8,10-11H2,2H3
InChIKeyBHGPNSXHFSHPSB-UHFFFAOYSA-N
MW323.38 g/mol
LogP4.40
Rot. Bonds7

About 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine

3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine (PubChem CID 166820280) has the molecular formula C18H23F2NO2 and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine.

Molecular Properties

Compound Name3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine
PubChem CID166820280
Molecular FormulaC18H23F2NO2
Molecular Weight323.38 g/mol
Exact Mass323.17
IUPAC Name3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)N1CCC(c2ccc(OC(F)F)c(OCC3CC3)c2)C1
InChIInChI=1S/C18H23F2NO2/c1-12(2)21-8-7-15(10-21)14-5-6-16(23-18(19)20)17(9-14)22-11-13-3-4-13/h5-6,9,13,15,18H,1,3-4,7-8,10-11H2,2H3
InChIKeyBHGPNSXHFSHPSB-UHFFFAOYSA-N
XLogP4.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(aminomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 157023347
2-[(2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetamide
CID 175178681
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carbaldehyde
CID 175178682
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde
CID 175180458
4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile
CID 141095883
tert-butyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175175071
(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 172726946
tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175174932
methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate
CID 175174613
(2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine
CID 157023324
(2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride
CID 175188333
2-(cyclopropylmethoxy)-1-(difluoromethoxy)-4-hexan-3-ylbenzene
CID 174834345

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine?
The IUPAC name of 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine (CID 166820280) is 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine.
What is the SMILES notation for 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine?
The canonical SMILES for 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine is C=C(C)N1CCC(c2ccc(OC(F)F)c(OCC3CC3)c2)C1.
What is the InChIKey of 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine?
The InChIKey is BHGPNSXHFSHPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO2/c1-12(2)21-8-7-15(10-21)14-5-6-16(23-18(19)20)17(9-14)22-11-13-3-4-13/h5-6,9,13,15,18H,1,3-4,7-8,10-11H2,2H3.
What are the key properties of 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine?
3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine has a molecular weight of 323.38 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine is sourced from PubChem (CID 166820280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).