1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

C20H20F3NO — CID 157377503

IUPAC1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESNC1CCc2cc(C(=O)CCc3ccc(C(F)(F)F)cc3)ccc2C1
InChIInChI=1S/C20H20F3NO/c21-20(22,23)17-7-1-13(2-8-17)3-10-19(25)16-5-4-15-12-18(24)9-6-14(15)11-16/h1-2,4-5,7-8,11,18H,3,6,9-10,12,24H2
InChIKeyBKMJLEZOQGMZAO-UHFFFAOYSA-N
MW347.38 g/mol
LogP4.34
Rot. Bonds4

About 1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 157377503) has the molecular formula C20H20F3NO and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID157377503
Molecular FormulaC20H20F3NO
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESNC1CCc2cc(C(=O)CCc3ccc(C(F)(F)F)cc3)ccc2C1
InChIInChI=1S/C20H20F3NO/c21-20(22,23)17-7-1-13(2-8-17)3-10-19(25)16-5-4-15-12-18(24)9-6-14(15)11-16/h1-2,4-5,7-8,11,18H,3,6,9-10,12,24H2
InChIKeyBKMJLEZOQGMZAO-UHFFFAOYSA-N
XLogP4.34
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 157377503) is 1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is NC1CCc2cc(C(=O)CCc3ccc(C(F)(F)F)cc3)ccc2C1.
What is the InChIKey of 1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is BKMJLEZOQGMZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO/c21-20(22,23)17-7-1-13(2-8-17)3-10-19(25)16-5-4-15-12-18(24)9-6-14(15)11-16/h1-2,4-5,7-8,11,18H,3,6,9-10,12,24H2.
What are the key properties of 1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 347.38 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 157377503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).