3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one

C16H20F3NO2 — CID 157328509

IUPAC3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one
SMILESCOc1cc2c(cc1N)C(C)(C)C(CC(=O)C(F)(F)F)CC2
InChIInChI=1S/C16H20F3NO2/c1-15(2)10(7-14(21)16(17,18)19)5-4-9-6-13(22-3)12(20)8-11(9)15/h6,8,10H,4-5,7,20H2,1-3H3
InChIKeyISVUGPNOLQCXPO-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.64
Rot. Bonds3

About 3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one

3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one (PubChem CID 157328509) has the molecular formula C16H20F3NO2 and a molecular weight of 315.34 g/mol. Its IUPAC name is 3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one
PubChem CID157328509
Molecular FormulaC16H20F3NO2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC Name3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one
SMILESCOc1cc2c(cc1N)C(C)(C)C(CC(=O)C(F)(F)F)CC2
InChIInChI=1S/C16H20F3NO2/c1-15(2)10(7-14(21)16(17,18)19)5-4-9-6-13(22-3)12(20)8-11(9)15/h6,8,10H,4-5,7,20H2,1-3H3
InChIKeyISVUGPNOLQCXPO-UHFFFAOYSA-N
XLogP3.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
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

7-amino-6-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one
CID 134427476
6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinolin-7-amine
CID 142365913
1-(6-amino-1,1-diethyl-7-methoxy-3,4-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 129048470
methyl (1S,4aS,10aR)-7-amino-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658259
1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 129048506
5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one
CID 158200104
2-(5-methoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)acetic acid
CID 11172367
2-methoxy-7-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-amine
CID 134579876
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)acetamide
CID 11076321
(8R,9S,13S,14S)-2-amino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11415389
3-methoxy-5,6,7,8-tetrahydronaphthalen-2-amine;hydrobromide
CID 170999674
N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide
CID 634893

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one (CID 157328509) is 3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one is COc1cc2c(cc1N)C(C)(C)C(CC(=O)C(F)(F)F)CC2.
What is the InChIKey of 3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one?
The InChIKey is ISVUGPNOLQCXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-15(2)10(7-14(21)16(17,18)19)5-4-9-6-13(22-3)12(20)8-11(9)15/h6,8,10H,4-5,7,20H2,1-3H3.
What are the key properties of 3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one?
3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one has a molecular weight of 315.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 157328509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).