9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine

C21H20FN3 — CID 170223225

IUPAC9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine
SMILES[H]/N=C/c1c(N)ccc2cc(-c3ccc(F)c(N)c3)c3c(c12)CCCC3
InChIInChI=1S/C21H20FN3/c22-18-7-5-12(10-20(18)25)16-9-13-6-8-19(24)17(11-23)21(13)15-4-2-1-3-14(15)16/h5-11,23H,1-4,24-25H2/b23-11+
InChIKeyCVRWXCPZGANQOJ-FOKLQQMPSA-N
MW333.41 g/mol
LogP4.69
Rot. Bonds2

About 9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine

9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine (PubChem CID 170223225) has the molecular formula C21H20FN3 and a molecular weight of 333.41 g/mol. Its IUPAC name is 9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine.

Molecular Properties

Compound Name9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine
PubChem CID170223225
Molecular FormulaC21H20FN3
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC Name9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine
SMILES[H]/N=C/c1c(N)ccc2cc(-c3ccc(F)c(N)c3)c3c(c12)CCCC3
InChIInChI=1S/C21H20FN3/c22-18-7-5-12(10-20(18)25)16-9-13-6-8-19(24)17(11-23)21(13)15-4-2-1-3-14(15)16/h5-11,23H,1-4,24-25H2/b23-11+
InChIKeyCVRWXCPZGANQOJ-FOKLQQMPSA-N
XLogP4.69
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine?
The IUPAC name of 9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine (CID 170223225) is 9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine.
What is the SMILES notation for 9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine?
The canonical SMILES for 9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine is [H]/N=C/c1c(N)ccc2cc(-c3ccc(F)c(N)c3)c3c(c12)CCCC3.
What is the InChIKey of 9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine?
The InChIKey is CVRWXCPZGANQOJ-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20FN3/c22-18-7-5-12(10-20(18)25)16-9-13-6-8-19(24)17(11-23)21(13)15-4-2-1-3-14(15)16/h5-11,23H,1-4,24-25H2/b23-11+.
What are the key properties of 9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine?
9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine has a molecular weight of 333.41 g/mol, XLogP of 4.69, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine is sourced from PubChem (CID 170223225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).