2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene

C18H18F3NO3S — CID 163913946

IUPAC2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene
SMILESCC1(C)C=C(c2ccc(C(F)(F)F)cc2)C2=CCC(NS(=O)O)C=C2O1
InChIInChI=1S/C18H18F3NO3S/c1-17(2)10-15(11-3-5-12(6-4-11)18(19,20)21)14-8-7-13(22-26(23)24)9-16(14)25-17/h3-6,8-10,13,22H,7H2,1-2H3,(H,23,24)
InChIKeyLOAPONWNZXAOSS-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.21
Rot. Bonds3

About 2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene

2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene (PubChem CID 163913946) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene.

Molecular Properties

Compound Name2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene
PubChem CID163913946
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene
SMILESCC1(C)C=C(c2ccc(C(F)(F)F)cc2)C2=CCC(NS(=O)O)C=C2O1
InChIInChI=1S/C18H18F3NO3S/c1-17(2)10-15(11-3-5-12(6-4-11)18(19,20)21)14-8-7-13(22-26(23)24)9-16(14)25-17/h3-6,8-10,13,22H,7H2,1-2H3,(H,23,24)
InChIKeyLOAPONWNZXAOSS-UHFFFAOYSA-N
XLogP4.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-7-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene
CID 163913945
2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]chromene
CID 71243862
4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370457
1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
CID 23370383
dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate
CID 23370571
2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one
CID 44820116
1-(sulfinoamino)-3-[4-(trifluoromethyl)phenyl]benzene
CID 69476059
1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
CID 140776435
1-[3-fluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
CID 23370279
2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene
CID 69027960
2,2-dichloro-1-methyl-N-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 17071382
(1-methylcyclohexyl)-[4-(trifluoromethyl)phenyl]methanone
CID 106829569

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene?
The IUPAC name of 2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene (CID 163913946) is 2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene.
What is the SMILES notation for 2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene?
The canonical SMILES for 2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene is CC1(C)C=C(c2ccc(C(F)(F)F)cc2)C2=CCC(NS(=O)O)C=C2O1.
What is the InChIKey of 2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene?
The InChIKey is LOAPONWNZXAOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3S/c1-17(2)10-15(11-3-5-12(6-4-11)18(19,20)21)14-8-7-13(22-26(23)24)9-16(14)25-17/h3-6,8-10,13,22H,7H2,1-2H3,(H,23,24).
What are the key properties of 2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene?
2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene has a molecular weight of 385.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-(sulfinoamino)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrochromene is sourced from PubChem (CID 163913946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).