bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

C25H25F14NO5 — CID 87107683

IUPACbis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H23NO.2C4HF7O2/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;2*5-2(6,1(12)13)3(7,8)4(9,10)11/h5-6,11,14,16,19H,2-4,7-10H2,1H3;2*(H,12,13)/t14-,16+,17+;;/m0../s1
InChIKeyUZTBJTGZGYYWDW-JBQXJEBLSA-N
MW685.45 g/mol
LogP6.89
Rot. Bonds4

About bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 87107683) has the molecular formula C25H25F14NO5 and a molecular weight of 685.45 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
PubChem CID87107683
Molecular FormulaC25H25F14NO5
Molecular Weight685.45 g/mol
Exact Mass685.15
IUPAC Namebis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H23NO.2C4HF7O2/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;2*5-2(6,1(12)13)3(7,8)4(9,10)11/h5-6,11,14,16,19H,2-4,7-10H2,1H3;2*(H,12,13)/t14-,16+,17+;;/m0../s1
InChIKeyUZTBJTGZGYYWDW-JBQXJEBLSA-N
XLogP6.89
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.45
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol with MolForge

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Related Compounds

(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;2,2,2-trifluoroacetic acid
CID 76973205
(1S,9S)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 15972750
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 118125341
2-[(1R,9R,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71283379
azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide
CID 157401518
(1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid
CID 158743909
(1S,9S,10S)-4-(1,1-dideuterio-2,2,2-trifluoroethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 175696604
(1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 121267590
4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3079
(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 23315065
(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 68667066

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (CID 87107683) is bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The InChIKey is UZTBJTGZGYYWDW-JBQXJEBLSA-N. The full InChI is InChI=1S/C17H23NO.2C4HF7O2/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;2*5-2(6,1(12)13)3(7,8)4(9,10)11/h5-6,11,14,16,19H,2-4,7-10H2,1H3;2*(H,12,13)/t14-,16+,17+;;/m0../s1.
What are the key properties of bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 685.45 g/mol, XLogP of 6.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 87107683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).