4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline

C22H23F2N3O — CID 134311017

IUPAC4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline
SMILESCNC1C=C(c2cc(N)ccc2Oc2ccc(F)cc2F)C=C1N1CCCC1
InChIInChI=1S/C22H23F2N3O/c1-26-19-10-14(11-20(19)27-8-2-3-9-27)17-13-16(25)5-7-21(17)28-22-6-4-15(23)12-18(22)24/h4-7,10-13,19,26H,2-3,8-9,25H2,1H3
InChIKeyALYIKHLHRFLPCP-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.30
Rot. Bonds5

About 4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline

4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline (PubChem CID 134311017) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline
PubChem CID134311017
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline
SMILESCNC1C=C(c2cc(N)ccc2Oc2ccc(F)cc2F)C=C1N1CCCC1
InChIInChI=1S/C22H23F2N3O/c1-26-19-10-14(11-20(19)27-8-2-3-9-27)17-13-16(25)5-7-21(17)28-22-6-4-15(23)12-18(22)24/h4-7,10-13,19,26H,2-3,8-9,25H2,1H3
InChIKeyALYIKHLHRFLPCP-UHFFFAOYSA-N
XLogP4.30
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
CID 134516418
4-(2,4-difluorophenoxy)-3-(6-methyl-7H-furo[2,3-c]pyridin-4-yl)aniline
CID 134311520
4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline
CID 134516562
4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1,6-dimethylpyrazolo[5,4-c]pyridin-7-one
CID 134512110
3-(2,4-difluorophenoxy)aniline
CID 71424948
5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(dimethylamino)-1-methylpyridin-2-one
CID 146524986
[4-(2,4-difluorophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649389
4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline
CID 118455866
1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane
CID 83289257
ethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate
CID 134516299
4-(2,4-difluorophenyl)-3-fluoroaniline
CID 57415152
4-(4-aminophenoxy)-3-fluoroaniline
CID 66486728

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline?
The IUPAC name of 4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline (CID 134311017) is 4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline?
The canonical SMILES for 4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline is CNC1C=C(c2cc(N)ccc2Oc2ccc(F)cc2F)C=C1N1CCCC1.
What is the InChIKey of 4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline?
The InChIKey is ALYIKHLHRFLPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-26-19-10-14(11-20(19)27-8-2-3-9-27)17-13-16(25)5-7-21(17)28-22-6-4-15(23)12-18(22)24/h4-7,10-13,19,26H,2-3,8-9,25H2,1H3.
What are the key properties of 4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline?
4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline has a molecular weight of 383.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-3-[3-(methylamino)-4-pyrrolidin-1-ylcyclopenta-1,4-dien-1-yl]aniline is sourced from PubChem (CID 134311017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).