bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol

C46H70ClF6N5O8S — CID 159096882

IUPACbis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol
SMILESCC(C)O.CC1CCC(N)CC1.CC1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.CCN(C(C)C)C(C)C.Cc1ccc(S(=O)(=O)O)cc1.FC(F)(F)c1ccc(Cl)nc1.O=C=O.O=C=O
InChIInChI=1S/C13H17F3N2.C8H19N.C7H15N.C7H8O3S.C6H3ClF3N.C3H8O.2CO2/c1-9-2-5-11(6-3-9)18-12-7-4-10(8-17-12)13(14,15)16;1-6-9(7(2)3)8(4)5;1-6-2-4-7(8)5-3-6;1-6-2-4-7(5-3-6)11(8,9)10;7-5-2-1-4(3-11-5)6(8,9)10;1-3(2)4;2*2-1-3/h4,7-9,11H,2-3,5-6H2,1H3,(H,17,18);7-8H,6H2,1-5H3;6-7H,2-5,8H2,1H3;2-5H,1H3,(H,8,9,10);1-3H;3-4H,1-2H3;;
InChIKeyJWWPHNMMWLHTJY-UHFFFAOYSA-N
MW1002.60 g/mol
LogP10.96
Rot. Bonds6

About bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol

bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol (PubChem CID 159096882) has the molecular formula C46H70ClF6N5O8S and a molecular weight of 1002.60 g/mol. Its IUPAC name is bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol.

Molecular Properties

Compound Namebis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol
PubChem CID159096882
Molecular FormulaC46H70ClF6N5O8S
Molecular Weight1002.60 g/mol
Exact Mass1001.45
IUPAC Namebis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol
SMILESCC(C)O.CC1CCC(N)CC1.CC1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.CCN(C(C)C)C(C)C.Cc1ccc(S(=O)(=O)O)cc1.FC(F)(F)c1ccc(Cl)nc1.O=C=O.O=C=O
InChIInChI=1S/C13H17F3N2.C8H19N.C7H15N.C7H8O3S.C6H3ClF3N.C3H8O.2CO2/c1-9-2-5-11(6-3-9)18-12-7-4-10(8-17-12)13(14,15)16;1-6-9(7(2)3)8(4)5;1-6-2-4-7(8)5-3-6;1-6-2-4-7(5-3-6)11(8,9)10;7-5-2-1-4(3-11-5)6(8,9)10;1-3(2)4;2*2-1-3/h4,7-9,11H,2-3,5-6H2,1H3,(H,17,18);7-8H,6H2,1-5H3;6-7H,2-5,8H2,1H3;2-5H,1H3,(H,8,9,10);1-3H;3-4H,1-2H3;;
InChIKeyJWWPHNMMWLHTJY-UHFFFAOYSA-N
XLogP10.96
TPSA209.95 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.60
LogP ≤ 510.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride
CID 158907356
2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 4-aminocyclohexane-1-carboxylate;4-methylbenzenesulfonic acid;methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-carboxylate;propan-2-ol
CID 160838599
N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride
CID 162110854

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol?
The IUPAC name of bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol (CID 159096882) is bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol.
What is the SMILES notation for bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol?
The canonical SMILES for bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol is CC(C)O.CC1CCC(N)CC1.CC1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.CCN(C(C)C)C(C)C.Cc1ccc(S(=O)(=O)O)cc1.FC(F)(F)c1ccc(Cl)nc1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol?
The InChIKey is JWWPHNMMWLHTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2.C8H19N.C7H15N.C7H8O3S.C6H3ClF3N.C3H8O.2CO2/c1-9-2-5-11(6-3-9)18-12-7-4-10(8-17-12)13(14,15)16;1-6-9(7(2)3)8(4)5;1-6-2-4-7(8)5-3-6;1-6-2-4-7(5-3-6)11(8,9)10;7-5-2-1-4(3-11-5)6(8,9)10;1-3(2)4;2*2-1-3/h4,7-9,11H,2-3,5-6H2,1H3,(H,17,18);7-8H,6H2,1-5H3;6-7H,2-5,8H2,1H3;2-5H,1H3,(H,8,9,10);1-3H;3-4H,1-2H3;;.
What are the key properties of bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol?
bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol has a molecular weight of 1002.60 g/mol, XLogP of 10.96, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol is sourced from PubChem (CID 159096882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).