cyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile

C36H41F4N3O3 — CID 164953213

IUPACcyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile
SMILESN#Cc1c(F)cccc1F.N#Cc1c(F)cccc1OC1CCCC1.NCc1c(F)cccc1OC1CCCC1.OC1CCCC1
InChIInChI=1S/C12H16FNO.C12H12FNO.C7H3F2N.C5H10O/c2*13-11-6-3-7-12(10(11)8-14)15-9-4-1-2-5-9;8-6-2-1-3-7(9)5(6)4-10;6-5-3-1-2-4-5/h3,6-7,9H,1-2,4-5,8,14H2;3,6-7,9H,1-2,4-5H2;1-3H;5-6H,1-4H2
InChIKeyAUUUWFHUCHNNRC-UHFFFAOYSA-N
MW639.73 g/mol
LogP8.38
Rot. Bonds5

About cyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile

cyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile (PubChem CID 164953213) has the molecular formula C36H41F4N3O3 and a molecular weight of 639.73 g/mol. Its IUPAC name is cyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile.

Molecular Properties

Compound Namecyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile
PubChem CID164953213
Molecular FormulaC36H41F4N3O3
Molecular Weight639.73 g/mol
Exact Mass639.31
IUPAC Namecyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile
SMILESN#Cc1c(F)cccc1F.N#Cc1c(F)cccc1OC1CCCC1.NCc1c(F)cccc1OC1CCCC1.OC1CCCC1
InChIInChI=1S/C12H16FNO.C12H12FNO.C7H3F2N.C5H10O/c2*13-11-6-3-7-12(10(11)8-14)15-9-4-1-2-5-9;8-6-2-1-3-7(9)5(6)4-10;6-5-3-1-2-4-5/h3,6-7,9H,1-2,4-5,8,14H2;3,6-7,9H,1-2,4-5H2;1-3H;5-6H,1-4H2
InChIKeyAUUUWFHUCHNNRC-UHFFFAOYSA-N
XLogP8.38
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-6-(4-hydroxycyclohexyl)oxybenzonitrile
CID 117096352
[2-fluoro-6-(oxan-4-yloxy)phenyl]methanamine
CID 63937815
2-fluoro-6-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile
CID 117096359
[2-(1,1-dioxothiolan-3-yl)oxy-6-fluorophenyl]methanamine
CID 54914821
2-(aminomethyl)-3,6-difluorobenzonitrile
CID 118991249
2-(difluoromethoxy)-6-fluorobenzonitrile
CID 23448361
2-(3-hydroxycyclohexyl)oxybenzonitrile
CID 117052783
2-(4-cyclohexylbutoxy)-6-fluorobenzonitrile
CID 69357808
cyclopentyl N-[2-(aminomethyl)-3-fluorophenyl]carbamate
CID 112738527
10-(2,3-dimethylphenoxy)cyclooctadecan-1-ol
CID 91093858
2-[2-(2,6-difluorophenyl)ethoxy]-6-fluorobenzonitrile
CID 69356263
2-cycloheptyloxy-6-fluorobenzenecarbothioamide
CID 79519678

Frequently Asked Questions

What is the IUPAC name of cyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile?
The IUPAC name of cyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile (CID 164953213) is cyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile.
What is the SMILES notation for cyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile?
The canonical SMILES for cyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile is N#Cc1c(F)cccc1F.N#Cc1c(F)cccc1OC1CCCC1.NCc1c(F)cccc1OC1CCCC1.OC1CCCC1.
What is the InChIKey of cyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile?
The InChIKey is AUUUWFHUCHNNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO.C12H12FNO.C7H3F2N.C5H10O/c2*13-11-6-3-7-12(10(11)8-14)15-9-4-1-2-5-9;8-6-2-1-3-7(9)5(6)4-10;6-5-3-1-2-4-5/h3,6-7,9H,1-2,4-5,8,14H2;3,6-7,9H,1-2,4-5H2;1-3H;5-6H,1-4H2.
What are the key properties of cyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile?
cyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile has a molecular weight of 639.73 g/mol, XLogP of 8.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile is sourced from PubChem (CID 164953213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).