2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

C13H18F3NO — CID 83208328

IUPAC2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESOC1CCCCc2cn(CCCC(F)(F)F)cc21
InChIInChI=1S/C13H18F3NO/c14-13(15,16)6-3-7-17-8-10-4-1-2-5-12(18)11(10)9-17/h8-9,12,18H,1-7H2
InChIKeyBJVORAWRZLTBFY-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.59
Rot. Bonds3

About 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (PubChem CID 83208328) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
PubChem CID83208328
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESOC1CCCCc2cn(CCCC(F)(F)F)cc21
InChIInChI=1S/C13H18F3NO/c14-13(15,16)6-3-7-17-8-10-4-1-2-5-12(18)11(10)9-17/h8-9,12,18H,1-7H2
InChIKeyBJVORAWRZLTBFY-UHFFFAOYSA-N
XLogP3.59
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3,3,3-Trifluoropropyl)pyrrol-3-yl]butan-1-ol
CID 79107902
1-[1-(2,2,2-Trifluoroethyl)pyrrol-3-yl]butan-1-ol
CID 79108040
1-[1-(Difluoromethyl)pyrrol-3-yl]butan-1-ol
CID 79108243
1-(1-Decylpyrrol-3-yl)-2,2,2-trifluoroethanol
CID 81594216
2,2,2-Trifluoro-1-(1-nonylpyrrol-3-yl)ethanol
CID 81603600
2,2,2-Trifluoro-1-(1-octylpyrrol-3-yl)ethanol
CID 81603937
1-[1-(Cyclohexylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
CID 81604057
2,2,2-Trifluoro-1-[1-[3-(oxolan-2-yl)propyl]pyrrol-3-yl]ethanol
CID 81604179
1-[1-(2-Ethylhexyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
CID 81604242
2,2,2-Trifluoro-1-(1-heptylpyrrol-3-yl)ethanol
CID 81604410
1-[1-(2,2-Difluoroethyl)pyrrol-3-yl]butan-1-ol
CID 82007150
2-[(2,3-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
CID 83207684

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The IUPAC name of 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (CID 83208328) is 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.
What is the SMILES notation for 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The canonical SMILES for 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is OC1CCCCc2cn(CCCC(F)(F)F)cc21.
What is the InChIKey of 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The InChIKey is BJVORAWRZLTBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c14-13(15,16)6-3-7-17-8-10-4-1-2-5-12(18)11(10)9-17/h8-9,12,18H,1-7H2.
What are the key properties of 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol has a molecular weight of 261.29 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is sourced from PubChem (CID 83208328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).