7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C18H18FNO2 — CID 59987037

IUPAC7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(F)c2c1CC(NCc1ccccc1)CC2
InChIInChI=1S/C18H18FNO2/c19-17-9-8-15(18(21)22)16-10-13(6-7-14(16)17)20-11-12-4-2-1-3-5-12/h1-5,8-9,13,20H,6-7,10-11H2,(H,21,22)
InChIKeyKLAGYKYHEUQTBX-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.17
Rot. Bonds4

About 7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 59987037) has the molecular formula C18H18FNO2 and a molecular weight of 299.34 g/mol. Its IUPAC name is 7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID59987037
Molecular FormulaC18H18FNO2
Molecular Weight299.34 g/mol
Exact Mass299.13
IUPAC Name7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(F)c2c1CC(NCc1ccccc1)CC2
InChIInChI=1S/C18H18FNO2/c19-17-9-8-15(18(21)22)16-10-13(6-7-14(16)17)20-11-12-4-2-1-3-5-12/h1-5,8-9,13,20H,6-7,10-11H2,(H,21,22)
InChIKeyKLAGYKYHEUQTBX-UHFFFAOYSA-N
XLogP3.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2'-(2-Fluoro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431342
2-[(1,2,3,4-Tetrahydronaphthalen-1-ylamino)carbonyl]benzoic acid
CID 3606560
8-Carboxy-2-(dipropylamino)tetralin
CID 10378687
2-[2-[[3-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 1431346
(R)-(-)-N-[1-(1-Naphthyl)ethyl]phthalamic acid
CID 853685
(S)-(+)-N-(1-(1-Naphthyl)ethyl)phthalamic acid
CID 853686
3-((Benzylamino)methyl)benzoic acid
CID 45266999
4-[[(3-Fluorophenyl)methylamino]-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid
CID 69715825
US9670210, Example 4 3-({4-[(trans-2-Phenylcyclopropyl)amino]piperidin-1-yl}methyl)benzoic acid
CID 118290929
8-(((Tert-butoxy)carbonyl)amino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 14756550
4-(2-Naphthalen-1-ylethylamino)benzoic acid
CID 44278896
5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 72703276

Frequently Asked Questions

What is the IUPAC name of 7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 59987037) is 7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(O)c1ccc(F)c2c1CC(NCc1ccccc1)CC2.
What is the InChIKey of 7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is KLAGYKYHEUQTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c19-17-9-8-15(18(21)22)16-10-13(6-7-14(16)17)20-11-12-4-2-1-3-5-12/h1-5,8-9,13,20H,6-7,10-11H2,(H,21,22).
What are the key properties of 7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 299.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 59987037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).