2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid

C16H20FNO2 — CID 79522510

IUPAC2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid
SMILESCC(Nc1cccc(F)c1C(=O)O)C1CC2CCC1C2
InChIInChI=1S/C16H20FNO2/c1-9(12-8-10-5-6-11(12)7-10)18-14-4-2-3-13(17)15(14)16(19)20/h2-4,9-12,18H,5-8H2,1H3,(H,19,20)
InChIKeyZKIRMQNDFIMGKL-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.76
Rot. Bonds4

About 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid

2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid (PubChem CID 79522510) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid
PubChem CID79522510
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid
SMILESCC(Nc1cccc(F)c1C(=O)O)C1CC2CCC1C2
InChIInChI=1S/C16H20FNO2/c1-9(12-8-10-5-6-11(12)7-10)18-14-4-2-3-13(17)15(14)16(19)20/h2-4,9-12,18H,5-8H2,1H3,(H,19,20)
InChIKeyZKIRMQNDFIMGKL-UHFFFAOYSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79513138
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-fluorobenzoic acid
CID 63538624
N-[(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 98684028
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid
CID 63512018
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-fluorophenyl)acetamide
CID 43179815
2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid
CID 79511640
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-fluorobenzenesulfonamide
CID 60712895
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 98750861
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,3-dimethylphenyl)urea
CID 6465340
2-(2-amino-3-fluorophenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetic acid
CID 106987792
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2-phenylanilino)propanamide
CID 4966114
1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylurea
CID 98258446

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid?
The IUPAC name of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid (CID 79522510) is 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid is CC(Nc1cccc(F)c1C(=O)O)C1CC2CCC1C2.
What is the InChIKey of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid?
The InChIKey is ZKIRMQNDFIMGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-9(12-8-10-5-6-11(12)7-10)18-14-4-2-3-13(17)15(14)16(19)20/h2-4,9-12,18H,5-8H2,1H3,(H,19,20).
What are the key properties of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid?
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid is sourced from PubChem (CID 79522510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).