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

C15H18F2N2O — CID 79650522

IUPAC3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(Oc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H18F2N2O/c1-10(2)19-15(9-18)6-5-12(8-15)20-11-3-4-13(16)14(17)7-11/h3-4,7,10,12,19H,5-6,8H2,1-2H3
InChIKeyJUMCTJLKMXDLCS-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.16
Rot. Bonds4

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

3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79650522) has the molecular formula C15H18F2N2O and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79650522
Molecular FormulaC15H18F2N2O
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(Oc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H18F2N2O/c1-10(2)19-15(9-18)6-5-12(8-15)20-11-3-4-13(16)14(17)7-11/h3-4,7,10,12,19H,5-6,8H2,1-2H3
InChIKeyJUMCTJLKMXDLCS-UHFFFAOYSA-N
XLogP3.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650437
3-(2-fluoro-5-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650689
3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650276
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649732
3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644592
3-methoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639311
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626579
1-(ethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)cyclopentane-1-carbonitrile
CID 79644348
1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclopentane-1-carbonitrile
CID 79650050
1-amino-3-(3,4-difluorophenoxy)cyclopentane-1-carboxamide
CID 79649166
1-(cyclopropylamino)-3-(2,5-difluorophenoxy)cyclopentane-1-carbonitrile
CID 79649659
3-(4-ethylphenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 79650115

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79650522) is 3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCC(Oc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is JUMCTJLKMXDLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O/c1-10(2)19-15(9-18)6-5-12(8-15)20-11-3-4-13(16)14(17)7-11/h3-4,7,10,12,19H,5-6,8H2,1-2H3.
What are the key properties of 3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 280.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79650522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).