2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride

C31H31ClFNO2 — CID 118324851

About 2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride

2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride (PubChem CID 118324851) has the molecular formula C31H31ClFNO2 and a molecular weight of 504.05 g/mol. Its IUPAC name is 2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride
• PubChem CID: 118324851
• Molecular Formula: C31H31ClFNO2
• Molecular Weight: 504.05 g/mol
• Exact Mass: 503.20
• IUPAC Name: 2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride
• SMILES: CC(N[C@H](C)c1cccc2ccccc12)C1Cc2ccccc2C(c2cccc(C(=O)O)c2F)C1.Cl
• InChI: InChI=1S/C31H30FNO2.ClH/c1-19(33-20(2)24-14-7-11-21-9-3-5-12-25(21)24)23-17-22-10-4-6-13-26(22)29(18-23)27-15-8-16-28(30(27)32)31(34)35;/h3-16,19-20,23,29,33H,17-18H2,1-2H3,(H,34,35);1H/t19?,20-,23?,29?;/m1./s1
• InChIKey: XDWDYXFTGYCHFF-FHAKOHRISA-N
• XLogP: 7.53
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.05
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride?

The IUPAC name of 2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride (CID 118324851) is 2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride.

What is the SMILES notation for 2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride?

The canonical SMILES for 2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride is CC(N[C@H](C)c1cccc2ccccc12)C1Cc2ccccc2C(c2cccc(C(=O)O)c2F)C1.Cl.

What is the InChIKey of 2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride?

The InChIKey is XDWDYXFTGYCHFF-FHAKOHRISA-N. The full InChI is InChI=1S/C31H30FNO2.ClH/c1-19(33-20(2)24-14-7-11-21-9-3-5-12-25(21)24)23-17-22-10-4-6-13-26(22)29(18-23)27-15-8-16-28(30(27)32)31(34)35;/h3-16,19-20,23,29,33H,17-18H2,1-2H3,(H,34,35);1H/t19?,20-,23?,29?;/m1./s1.

What are the key properties of 2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride?

2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride has a molecular weight of 504.05 g/mol, XLogP of 7.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 118324851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).