1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile

C13H21F3N2O — CID 82789002

IUPAC1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(OCCCC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O/c1-10(2)18-12(9-17)6-4-11(8-12)19-7-3-5-13(14,15)16/h10-11,18H,3-8H2,1-2H3
InChIKeyFMAOIQLVPZIOMZ-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.16
Rot. Bonds6

About 1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile

1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile (PubChem CID 82789002) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile
PubChem CID82789002
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(OCCCC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O/c1-10(2)18-12(9-17)6-4-11(8-12)19-7-3-5-13(14,15)16/h10-11,18H,3-8H2,1-2H3
InChIKeyFMAOIQLVPZIOMZ-UHFFFAOYSA-N
XLogP3.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639620
3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79638882
3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 112588934
[1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentyl]methanol
CID 82793798
3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644602
1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclopentane-1-carbonitrile
CID 79650050
3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625682
1-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)cyclohexane-1-carbonitrile
CID 82956736
3-methoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639311
3-(2-ethoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625305
3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 104564889
1-(cyclopropylamino)-3-(3,3-dimethylbutoxy)cyclopentane-1-carbonitrile
CID 79649738

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile?
The IUPAC name of 1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile (CID 82789002) is 1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCC(OCCCC(F)(F)F)C1.
What is the InChIKey of 1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile?
The InChIKey is FMAOIQLVPZIOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-10(2)18-12(9-17)6-4-11(8-12)19-7-3-5-13(14,15)16/h10-11,18H,3-8H2,1-2H3.
What are the key properties of 1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile?
1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile has a molecular weight of 278.32 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile is sourced from PubChem (CID 82789002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).