phosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide

C27H53F6NO4P- — CID 159940335

IUPACphosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide
SMILESCCCCCCCCCCCCCCCCCCCC(CC(F)(F)F)(CC(F)(F)F)[N-]C(C)C.O=P(O)(O)O
InChIInChI=1S/C27H50F6N.H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(34-24(2)3,22-26(28,29)30)23-27(31,32)33;1-5(2,3)4/h24H,4-23H2,1-3H3;(H3,1,2,3,4)/q-1;
InChIKeyOAUIOBQQQIPSQZ-UHFFFAOYSA-N
MW600.69 g/mol
LogP10.53
Rot. Bonds22

About phosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide

phosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide (PubChem CID 159940335) has the molecular formula C27H53F6NO4P- and a molecular weight of 600.69 g/mol. Its IUPAC name is phosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide.

Molecular Properties

Compound Namephosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide
PubChem CID159940335
Molecular FormulaC27H53F6NO4P-
Molecular Weight600.69 g/mol
Exact Mass600.36
IUPAC Namephosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide
SMILESCCCCCCCCCCCCCCCCCCCC(CC(F)(F)F)(CC(F)(F)F)[N-]C(C)C.O=P(O)(O)O
InChIInChI=1S/C27H50F6N.H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(34-24(2)3,22-26(28,29)30)23-27(31,32)33;1-5(2,3)4/h24H,4-23H2,1-3H3;(H3,1,2,3,4)/q-1;
InChIKeyOAUIOBQQQIPSQZ-UHFFFAOYSA-N
XLogP10.53
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 510.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;henicosane;phosphoric acid;hydrate
CID 173085892
dodecane;phosphoric acid
CID 88801558
5,5-dibutylhexadecane;phosphoric acid
CID 175353536
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
docosane;ethane;henicosane;methane;phosphoric acid;dihydrate
CID 173171736
1,1-difluorohexylphosphonic acid
CID 87256620
calcium;hydride;phosphoric acid;triacontan-1-ol
CID 175292657
1,1,1-trifluorohexadecane
CID 15685316
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
2-phosphonononan-2-ylphosphonic acid
CID 141214497
1,1-difluorohexyl-dihydroxy-sulfanylidene-λ5-phosphane
CID 87990590

Frequently Asked Questions

What is the IUPAC name of phosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide?
The IUPAC name of phosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide (CID 159940335) is phosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide.
What is the SMILES notation for phosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide?
The canonical SMILES for phosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide is CCCCCCCCCCCCCCCCCCCC(CC(F)(F)F)(CC(F)(F)F)[N-]C(C)C.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide?
The InChIKey is OAUIOBQQQIPSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50F6N.H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(34-24(2)3,22-26(28,29)30)23-27(31,32)33;1-5(2,3)4/h24H,4-23H2,1-3H3;(H3,1,2,3,4)/q-1;.
What are the key properties of phosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide?
phosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide has a molecular weight of 600.69 g/mol, XLogP of 10.53, 22 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;propan-2-yl-[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)docosan-3-yl]azanide is sourced from PubChem (CID 159940335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).