2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile

C19H19F3N2O3 — CID 53433200

IUPAC2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)C(C#N)C2c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O3/c1-18(2)7-13(25)16-14(8-18)26-17(24)12(9-23)15(16)10-3-5-11(6-4-10)27-19(20,21)22/h3-6,12,15,17H,7-8,24H2,1-2H3
InChIKeyBSISOVHCAAUNEZ-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.77
Rot. Bonds2

About 2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile

2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile (PubChem CID 53433200) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile
PubChem CID53433200
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)C(C#N)C2c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O3/c1-18(2)7-13(25)16-14(8-18)26-17(24)12(9-23)15(16)10-3-5-11(6-4-10)27-19(20,21)22/h3-6,12,15,17H,7-8,24H2,1-2H3
InChIKeyBSISOVHCAAUNEZ-UHFFFAOYSA-N
XLogP3.77
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile (CID 53433200) is 2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)C(C#N)C2c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile?
The InChIKey is BSISOVHCAAUNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-18(2)7-13(25)16-14(8-18)26-17(24)12(9-23)15(16)10-3-5-11(6-4-10)27-19(20,21)22/h3-6,12,15,17H,7-8,24H2,1-2H3.
What are the key properties of 2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile?
2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile has a molecular weight of 380.37 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4,6,8-tetrahydro-2H-chromene-3-carbonitrile is sourced from PubChem (CID 53433200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).