2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile

C8H13F3N2O — CID 82789680

IUPAC2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile
SMILESN#CC(N)CCOCCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O/c9-8(10,11)3-1-4-14-5-2-7(13)6-12/h7H,1-5,13H2
InChIKeyJGKMTDQRXBGHFH-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.59
Rot. Bonds6

About 2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile

2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile (PubChem CID 82789680) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile.

Molecular Properties

Compound Name2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile
PubChem CID82789680
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile
SMILESN#CC(N)CCOCCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O/c9-8(10,11)3-1-4-14-5-2-7(13)6-12/h7H,1-5,13H2
InChIKeyJGKMTDQRXBGHFH-UHFFFAOYSA-N
XLogP1.59
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.59
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-(4,4,4-trifluorobutoxy)propanenitrile
CID 82788617
2-amino-4-(3-methoxypropoxy)butanenitrile
CID 63028773
1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile
CID 82789516
2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethanol
CID 162536878
4-(3,3-diethoxypropoxy)-1,1,1-trifluorobutane
CID 82789960
2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile
CID 82789681
1-ethoxy-7,7,7-trifluoroheptan-3-amine
CID 105174475
2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile
CID 106804907
2-amino-4-(oxan-4-ylmethoxy)butanenitrile
CID 63055278
1,1,1,7,7,7-hexafluoroheptan-4-amine
CID 79954768
1-(4,4,4-trifluorobutoxy)heptane
CID 54323453

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile?
The IUPAC name of 2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile (CID 82789680) is 2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile.
What is the SMILES notation for 2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile?
The canonical SMILES for 2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile is N#CC(N)CCOCCCC(F)(F)F.
What is the InChIKey of 2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile?
The InChIKey is JGKMTDQRXBGHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c9-8(10,11)3-1-4-14-5-2-7(13)6-12/h7H,1-5,13H2.
What are the key properties of 2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile?
2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile has a molecular weight of 210.20 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile is sourced from PubChem (CID 82789680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).