4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline

C20H20F3N3 — CID 123591871

IUPAC4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline
SMILESCc1cc(N)c(F)cc1N1CCC2N=C(c3c(F)cccc3F)CC2C1
InChIInChI=1S/C20H20F3N3/c1-11-7-16(24)15(23)9-19(11)26-6-5-17-12(10-26)8-18(25-17)20-13(21)3-2-4-14(20)22/h2-4,7,9,12,17H,5-6,8,10,24H2,1H3
InChIKeyBSEKYHZWQRWGAM-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.08
Rot. Bonds2

About 4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline

4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline (PubChem CID 123591871) has the molecular formula C20H20F3N3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline.

Molecular Properties

Compound Name4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline
PubChem CID123591871
Molecular FormulaC20H20F3N3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline
SMILESCc1cc(N)c(F)cc1N1CCC2N=C(c3c(F)cccc3F)CC2C1
InChIInChI=1S/C20H20F3N3/c1-11-7-16(24)15(23)9-19(11)26-6-5-17-12(10-26)8-18(25-17)20-13(21)3-2-4-14(20)22/h2-4,7,9,12,17H,5-6,8,10,24H2,1H3
InChIKeyBSEKYHZWQRWGAM-UHFFFAOYSA-N
XLogP4.08
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine
CID 123659213
2,5-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166062363
2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one
CID 123362323
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 103590507
2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline
CID 89112762
2,5-dimethyl-4-pyrrolidin-1-ylaniline
CID 30029920
1-(4-amino-5-chloro-2-methylphenyl)-3-methylpiperidin-4-ol
CID 114677683
1-[1-(3-fluoro-2-methylphenyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 62513124
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylpyridin-4-amine
CID 83269671
1-(2-amino-3-fluorophenyl)-N,N-diethylpyrrolidin-3-amine
CID 63168224
1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane
CID 103587204

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline?
The IUPAC name of 4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline (CID 123591871) is 4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline.
What is the SMILES notation for 4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline?
The canonical SMILES for 4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline is Cc1cc(N)c(F)cc1N1CCC2N=C(c3c(F)cccc3F)CC2C1.
What is the InChIKey of 4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline?
The InChIKey is BSEKYHZWQRWGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3/c1-11-7-16(24)15(23)9-19(11)26-6-5-17-12(10-26)8-18(25-17)20-13(21)3-2-4-14(20)22/h2-4,7,9,12,17H,5-6,8,10,24H2,1H3.
What are the key properties of 4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline?
4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline has a molecular weight of 359.40 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline is sourced from PubChem (CID 123591871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).