3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile

C14H18F2N2O — CID 62646051

IUPAC3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile
SMILESCCC(CC#N)NC(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H18F2N2O/c1-3-12(8-9-17)18-10(2)11-4-6-13(7-5-11)19-14(15)16/h4-7,10,12,14,18H,3,8H2,1-2H3
InChIKeyLQLRKLNHPVFWJQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.63
Rot. Bonds7

About 3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile

3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile (PubChem CID 62646051) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile.

Molecular Properties

Compound Name3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile
PubChem CID62646051
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile
SMILESCCC(CC#N)NC(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H18F2N2O/c1-3-12(8-9-17)18-10(2)11-4-6-13(7-5-11)19-14(15)16/h4-7,10,12,14,18H,3,8H2,1-2H3
InChIKeyLQLRKLNHPVFWJQ-UHFFFAOYSA-N
XLogP3.63
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile
CID 81360191
3-[1-(4-butylphenyl)ethylamino]pentanenitrile
CID 62648001
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine
CID 115663811
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine
CID 115725535
3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile
CID 62647469
3-[[(1R)-1-pyridin-3-ylethyl]amino]pentanenitrile
CID 81405126
(2R)-N-[(1S)-1-[4-[(2S)-butan-2-yl]oxyphenyl]ethyl]butan-2-amine
CID 100558254
1-[4-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590705
1-[4-(difluoromethoxy)phenyl]-N-methylpropan-1-amine
CID 43280106
3-(3-methylpentan-2-ylamino)pentanenitrile
CID 61463482
3-[1-(4-ethylphenyl)propylamino]pentanenitrile
CID 62648007
3-[1-[4-(difluoromethoxy)phenyl]ethylamino]-4,4-dimethylpentan-1-ol
CID 104925982

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile?
The IUPAC name of 3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile (CID 62646051) is 3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile.
What is the SMILES notation for 3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile?
The canonical SMILES for 3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile is CCC(CC#N)NC(C)c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile?
The InChIKey is LQLRKLNHPVFWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-3-12(8-9-17)18-10(2)11-4-6-13(7-5-11)19-14(15)16/h4-7,10,12,14,18H,3,8H2,1-2H3.
What are the key properties of 3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile?
3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile has a molecular weight of 268.31 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(difluoromethoxy)phenyl]ethylamino]pentanenitrile is sourced from PubChem (CID 62646051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).