3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline

C16H16FN3O — CID 123560490

IUPAC3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline
SMILES[H]/N=C(\C)C/C=N/c1ccc(N)cc1Oc1cccc(F)c1
InChIInChI=1S/C16H16FN3O/c1-11(18)7-8-20-15-6-5-13(19)10-16(15)21-14-4-2-3-12(17)9-14/h2-6,8-10,18H,7,19H2,1H3/b18-11+,20-8+
InChIKeyVYZGAVPRYFAHAZ-AFNFVQGASA-N
MW285.32 g/mol
LogP4.33
Rot. Bonds5

About 3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline

3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline (PubChem CID 123560490) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline.

Molecular Properties

Compound Name3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline
PubChem CID123560490
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline
SMILES[H]/N=C(\C)C/C=N/c1ccc(N)cc1Oc1cccc(F)c1
InChIInChI=1S/C16H16FN3O/c1-11(18)7-8-20-15-6-5-13(19)10-16(15)21-14-4-2-3-12(17)9-14/h2-6,8-10,18H,7,19H2,1H3/b18-11+,20-8+
InChIKeyVYZGAVPRYFAHAZ-AFNFVQGASA-N
XLogP4.33
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline
CID 123868846
methyl 5-amino-2-(3-fluorophenoxy)benzoate
CID 61307733
4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline
CID 123431016
3-(3-fluorophenoxy)-4-(6-fluoro-3-pyridinyl)aniline
CID 123278979
4-bromo-2-(3-fluorophenoxy)benzenecarboximidamide
CID 114904744
5-bromo-2-(3-fluorophenoxy)benzenecarboximidamide
CID 114893189
6-(3-fluorophenoxy)pyridin-3-amine
CID 16789868
[2-(3-fluorophenoxy)phenyl]boronic acid
CID 69091100
3-(2,4-difluorophenoxy)aniline
CID 71424948
5-amino-2-[(3-fluorophenoxy)methyl]phenol
CID 117219630
methyl 4-(3-fluorophenoxy)benzenecarboximidate
CID 82294589
3,5-difluoro-4-(3-fluorophenoxy)aniline
CID 54902903

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline?
The IUPAC name of 3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline (CID 123560490) is 3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline.
What is the SMILES notation for 3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline?
The canonical SMILES for 3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline is [H]/N=C(\C)C/C=N/c1ccc(N)cc1Oc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline?
The InChIKey is VYZGAVPRYFAHAZ-AFNFVQGASA-N. The full InChI is InChI=1S/C16H16FN3O/c1-11(18)7-8-20-15-6-5-13(19)10-16(15)21-14-4-2-3-12(17)9-14/h2-6,8-10,18H,7,19H2,1H3/b18-11+,20-8+.
What are the key properties of 3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline?
3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline has a molecular weight of 285.32 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenoxy)-4-(3-iminobutylideneamino)aniline is sourced from PubChem (CID 123560490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).