2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid

C17H16FNO2 — CID 115485174

IUPAC2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2CCCc3ccccc32)cc1F
InChIInChI=1S/C17H16FNO2/c18-15-10-12(8-9-14(15)17(20)21)19-16-7-3-5-11-4-1-2-6-13(11)16/h1-2,4,6,8-10,16,19H,3,5,7H2,(H,20,21)
InChIKeyDODDWQAVUCQXGK-UHFFFAOYSA-N
MW285.32 g/mol
LogP4.01
Rot. Bonds3

About 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid

2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid (PubChem CID 115485174) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid
PubChem CID115485174
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2CCCc3ccccc32)cc1F
InChIInChI=1S/C17H16FNO2/c18-15-10-12(8-9-14(15)17(20)21)19-16-7-3-5-11-4-1-2-6-13(11)16/h1-2,4,6,8-10,16,19H,3,5,7H2,(H,20,21)
InChIKeyDODDWQAVUCQXGK-UHFFFAOYSA-N
XLogP4.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43119146
N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63477361
4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzamide
CID 43178184
1-ethyl-4-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)quinoline-3-carboxylic acid
CID 141078293
2-fluoro-5-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]benzoic acid
CID 107682089
2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile
CID 63476587
N-(4-fluoro-3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 114838359
N-(3-fluoro-5-methylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79054379
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl fluoride
CID 90147743
N-(3-methylsulfanylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43105442
2,5-difluoro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 27184099
1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133214458

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid (CID 115485174) is 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid is O=C(O)c1ccc(NC2CCCc3ccccc32)cc1F.
What is the InChIKey of 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid?
The InChIKey is DODDWQAVUCQXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c18-15-10-12(8-9-14(15)17(20)21)19-16-7-3-5-11-4-1-2-6-13(11)16/h1-2,4,6,8-10,16,19H,3,5,7H2,(H,20,21).
What are the key properties of 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid?
2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid has a molecular weight of 285.32 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid is sourced from PubChem (CID 115485174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).