acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane

C42H66F9N — CID 161448627

IUPACacetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane
SMILESC.CC#N.CC(C)(C)C(C)(C)C(F)(F)F.CC(F)(F)F.CF.[2H]C1(C)CCC(F)(F)CC1.[2H]C1(c2ccc(-c3ccc(C)cc3)cc2)CCC(C)(C)CC1
InChIInChI=1S/C21H26.C8H15F3.C7H12F2.C2H3F3.C2H3N.CH3F.CH4/c1-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(2,3)15-13-20;1-6(2,3)7(4,5)8(9,10)11;1-6-2-4-7(8,9)5-3-6;1-2(3,4)5;1-2-3;1-2;/h4-11,20H,12-15H2,1-3H3;1-5H3;6H,2-5H2,1H3;1H3;1H3;1H3;1H4/i20D;;6D;;;;
InChIKeyWAFNHQCPABCZHD-BCVUKMJWSA-N
MW757.99 g/mol
LogP16.12
Rot. Bonds2

About acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane

acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane (PubChem CID 161448627) has the molecular formula C42H66F9N and a molecular weight of 757.99 g/mol. Its IUPAC name is acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane.

Molecular Properties

Compound Nameacetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane
PubChem CID161448627
Molecular FormulaC42H66F9N
Molecular Weight757.99 g/mol
Exact Mass757.52
IUPAC Nameacetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane
SMILESC.CC#N.CC(C)(C)C(C)(C)C(F)(F)F.CC(F)(F)F.CF.[2H]C1(C)CCC(F)(F)CC1.[2H]C1(c2ccc(-c3ccc(C)cc3)cc2)CCC(C)(C)CC1
InChIInChI=1S/C21H26.C8H15F3.C7H12F2.C2H3F3.C2H3N.CH3F.CH4/c1-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(2,3)15-13-20;1-6(2,3)7(4,5)8(9,10)11;1-6-2-4-7(8,9)5-3-6;1-2(3,4)5;1-2-3;1-2;/h4-11,20H,12-15H2,1-3H3;1-5H3;6H,2-5H2,1H3;1H3;1H3;1H3;1H4/i20D;;6D;;;;
InChIKeyWAFNHQCPABCZHD-BCVUKMJWSA-N
XLogP16.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.99
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane?
The IUPAC name of acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane (CID 161448627) is acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane.
What is the SMILES notation for acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane?
The canonical SMILES for acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane is C.CC#N.CC(C)(C)C(C)(C)C(F)(F)F.CC(F)(F)F.CF.[2H]C1(C)CCC(F)(F)CC1.[2H]C1(c2ccc(-c3ccc(C)cc3)cc2)CCC(C)(C)CC1.
What is the InChIKey of acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane?
The InChIKey is WAFNHQCPABCZHD-BCVUKMJWSA-N. The full InChI is InChI=1S/C21H26.C8H15F3.C7H12F2.C2H3F3.C2H3N.CH3F.CH4/c1-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(2,3)15-13-20;1-6(2,3)7(4,5)8(9,10)11;1-6-2-4-7(8,9)5-3-6;1-2(3,4)5;1-2-3;1-2;/h4-11,20H,12-15H2,1-3H3;1-5H3;6H,2-5H2,1H3;1H3;1H3;1H3;1H4/i20D;;6D;;;;.
What are the key properties of acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane?
acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane has a molecular weight of 757.99 g/mol, XLogP of 16.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-deuterio-4,4-difluoro-1-methylcyclohexane;1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene;fluoromethane;methane;1,1,1-trifluoroethane;1,1,1-trifluoro-2,2,3,3-tetramethylbutane is sourced from PubChem (CID 161448627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).