1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate

C17H16FNO2 — CID 61279911

IUPAC1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OC2CCCc3ccccc32)ccc1F
InChIInChI=1S/C17H16FNO2/c18-14-9-8-12(10-15(14)19)17(20)21-16-7-3-5-11-4-1-2-6-13(11)16/h1-2,4,6,8-10,16H,3,5,7,19H2
InChIKeyDUSVXLZYDKOXRD-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.64
Rot. Bonds2

About 1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate

1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate (PubChem CID 61279911) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate
PubChem CID61279911
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OC2CCCc3ccccc32)ccc1F
InChIInChI=1S/C17H16FNO2/c18-14-9-8-12(10-15(14)19)17(20)21-16-7-3-5-11-4-1-2-6-13(11)16/h1-2,4,6,8-10,16H,3,5,7,19H2
InChIKeyDUSVXLZYDKOXRD-UHFFFAOYSA-N
XLogP3.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-tetrahydronaphthalen-1-yl 2-amino-3-fluorobenzoate
CID 81498717
[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate
CID 100999748
1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate
CID 66462388
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
1,2,3,4-tetrahydronaphthalen-1-yl 3-aminopyridine-2-carboxylate
CID 103993279
1,2,3,4-tetrahydronaphthalen-1-yl 4-amino-5-methylthiophene-2-carboxylate
CID 61308512
1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-1H-pyrazole-5-carboxylate
CID 64526040
1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate
CID 115646681
4-amino-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzamide
CID 63356926
N-(3-amino-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 62058346
[6-(2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl] carbamate
CID 175568706
(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
CID 61276815

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate?
The IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate (CID 61279911) is 1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate.
What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate?
The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate is Nc1cc(C(=O)OC2CCCc3ccccc32)ccc1F.
What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate?
The InChIKey is DUSVXLZYDKOXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c18-14-9-8-12(10-15(14)19)17(20)21-16-7-3-5-11-4-1-2-6-13(11)16/h1-2,4,6,8-10,16H,3,5,7,19H2.
What are the key properties of 1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate?
1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate has a molecular weight of 285.32 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 61279911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).