2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline

C14H17F3N2O — CID 115558830

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline
SMILESNc1cc(F)c(OC(F)F)cc1N1CC2CCCC2C1
InChIInChI=1S/C14H17F3N2O/c15-10-4-11(18)12(5-13(10)20-14(16)17)19-6-8-2-1-3-9(8)7-19/h4-5,8-9,14H,1-3,6-7,18H2
InChIKeyWFWQNKRKRDAQOS-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.25
Rot. Bonds3

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline (PubChem CID 115558830) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline
PubChem CID115558830
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline
SMILESNc1cc(F)c(OC(F)F)cc1N1CC2CCCC2C1
InChIInChI=1S/C14H17F3N2O/c15-10-4-11(18)12(5-13(10)20-14(16)17)19-6-8-2-1-3-9(8)7-19/h4-5,8-9,14H,1-3,6-7,18H2
InChIKeyWFWQNKRKRDAQOS-UHFFFAOYSA-N
XLogP3.25
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.25
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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline
CID 115558909
4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393057
4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline
CID 104957827
4-(difluoromethoxy)-2-N-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzene-1,2-diamine
CID 83003117
2-N-cyclopentyl-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 55215701
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline
CID 115558894
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide
CID 113336035
2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63592047
2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline
CID 63594077
4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline
CID 63593340
2-bromo-4-(difluoromethoxy)-5-fluoroaniline
CID 131289039
4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one
CID 63596842

Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline (CID 115558830) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline is Nc1cc(F)c(OC(F)F)cc1N1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline?
The InChIKey is WFWQNKRKRDAQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c15-10-4-11(18)12(5-13(10)20-14(16)17)19-6-8-2-1-3-9(8)7-19/h4-5,8-9,14H,1-3,6-7,18H2.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline has a molecular weight of 286.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline is sourced from PubChem (CID 115558830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).