3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile

C11H11F3N2O — CID 113326203

IUPAC3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile
SMILESN#Cc1ccc(OCCCC(F)(F)F)c(N)c1
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)4-1-5-17-10-3-2-8(7-15)6-9(10)16/h2-3,6H,1,4-5,16H2
InChIKeyDFFJUOVBSKYOOV-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.86
Rot. Bonds4

About 3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile

3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile (PubChem CID 113326203) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile
PubChem CID113326203
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile
SMILESN#Cc1ccc(OCCCC(F)(F)F)c(N)c1
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)4-1-5-17-10-3-2-8(7-15)6-9(10)16/h2-3,6H,1,4-5,16H2
InChIKeyDFFJUOVBSKYOOV-UHFFFAOYSA-N
XLogP2.86
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[2-(dimethylamino)ethoxy]benzonitrile
CID 61103813
3-amino-4-(2-cyclopentylethoxy)benzonitrile
CID 114190833
6-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile
CID 82788068
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
3-amino-4-[(3,5-difluorophenyl)methoxy]benzonitrile
CID 105402147
2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515150
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564
5-chloro-2-(3,3,3-trifluoropropoxy)aniline
CID 62056679
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
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3-methyl-4-(4,4,4-trifluorobutoxy)aniline
CID 115517821

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile?
The IUPAC name of 3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile (CID 113326203) is 3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile.
What is the SMILES notation for 3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile?
The canonical SMILES for 3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile is N#Cc1ccc(OCCCC(F)(F)F)c(N)c1.
What is the InChIKey of 3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile?
The InChIKey is DFFJUOVBSKYOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c12-11(13,14)4-1-5-17-10-3-2-8(7-15)6-9(10)16/h2-3,6H,1,4-5,16H2.
What are the key properties of 3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile?
3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile has a molecular weight of 244.22 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile is sourced from PubChem (CID 113326203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).