5-amino-2-(3-fluoropropoxy)benzonitrile

C10H11FN2O — CID 81107247

IUPAC5-amino-2-(3-fluoropropoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1OCCCF
InChIInChI=1S/C10H11FN2O/c11-4-1-5-14-10-3-2-9(13)6-8(10)7-12/h2-3,6H,1,4-5,13H2
InChIKeySVBQJGZXIZMVHI-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.88
Rot. Bonds4

About 5-amino-2-(3-fluoropropoxy)benzonitrile

5-amino-2-(3-fluoropropoxy)benzonitrile (PubChem CID 81107247) has the molecular formula C10H11FN2O and a molecular weight of 194.21 g/mol. Its IUPAC name is 5-amino-2-(3-fluoropropoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(3-fluoropropoxy)benzonitrile
PubChem CID81107247
Molecular FormulaC10H11FN2O
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name5-amino-2-(3-fluoropropoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1OCCCF
InChIInChI=1S/C10H11FN2O/c11-4-1-5-14-10-3-2-9(13)6-8(10)7-12/h2-3,6H,1,4-5,13H2
InChIKeySVBQJGZXIZMVHI-UHFFFAOYSA-N
XLogP1.88
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.88
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

5-amino-2-(3-cyanopropoxy)benzonitrile
CID 61267359
5-amino-2-(5-hydroxypentoxy)benzonitrile
CID 62227075
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 79359461
5-bromo-2-(2-fluoroethoxy)benzonitrile
CID 80601674
3-(3-fluoropropoxy)-4-methylaniline
CID 81107122
2-(3-aminopropoxy)-5-chlorobenzonitrile
CID 62493723
2-(4-amino-2-cyanophenoxy)acetate
CID 23062559
5-amino-2-(pyrimidin-2-ylmethoxy)benzonitrile
CID 55108435
3-(4-amino-2-cyanophenoxy)-N-ethylpropanamide
CID 55061966
5-amino-2-[(4-iodophenyl)methoxy]benzonitrile
CID 65499926
3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide
CID 62623218

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-fluoropropoxy)benzonitrile?
The IUPAC name of 5-amino-2-(3-fluoropropoxy)benzonitrile (CID 81107247) is 5-amino-2-(3-fluoropropoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(3-fluoropropoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(3-fluoropropoxy)benzonitrile is N#Cc1cc(N)ccc1OCCCF.
What is the InChIKey of 5-amino-2-(3-fluoropropoxy)benzonitrile?
The InChIKey is SVBQJGZXIZMVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O/c11-4-1-5-14-10-3-2-9(13)6-8(10)7-12/h2-3,6H,1,4-5,13H2.
What are the key properties of 5-amino-2-(3-fluoropropoxy)benzonitrile?
5-amino-2-(3-fluoropropoxy)benzonitrile has a molecular weight of 194.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-fluoropropoxy)benzonitrile is sourced from PubChem (CID 81107247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).