(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine

C16H13ClFN3 — CID 58368464

IUPAC(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine
SMILESC[C@H](N)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIInChI=1S/C16H13ClFN3/c1-9(19)13-8-14(17)12-5-6-20-21-16(12)15(13)10-3-2-4-11(18)7-10/h2-9H,19H2,1H3/t9-/m0/s1
InChIKeyAUEPHFBENSMJQJ-VIFPVBQESA-N
MW301.75 g/mol
LogP4.11
Rot. Bonds2

About (1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine

(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine (PubChem CID 58368464) has the molecular formula C16H13ClFN3 and a molecular weight of 301.75 g/mol. Its IUPAC name is (1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine
PubChem CID58368464
Molecular FormulaC16H13ClFN3
Molecular Weight301.75 g/mol
Exact Mass301.08
IUPAC Name(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine
SMILESC[C@H](N)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIInChI=1S/C16H13ClFN3/c1-9(19)13-8-14(17)12-5-6-20-21-16(12)15(13)10-3-2-4-11(18)7-10/h2-9H,19H2,1H3/t9-/m0/s1
InChIKeyAUEPHFBENSMJQJ-VIFPVBQESA-N
XLogP4.11
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine?
The IUPAC name of (1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine (CID 58368464) is (1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine.
What is the SMILES notation for (1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine?
The canonical SMILES for (1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine is C[C@H](N)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1.
What is the InChIKey of (1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine?
The InChIKey is AUEPHFBENSMJQJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13ClFN3/c1-9(19)13-8-14(17)12-5-6-20-21-16(12)15(13)10-3-2-4-11(18)7-10/h2-9H,19H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine?
(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine has a molecular weight of 301.75 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethanamine is sourced from PubChem (CID 58368464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).