N-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide

C18H35F3N3O3P — CID 176716502

IUPACN-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide
SMILESC/N=C/CCOP(OCCCCCCNC(=O)C(F)(F)F)N(C(C)C)C(C)C
InChIInChI=1S/C18H35F3N3O3P/c1-15(2)24(16(3)4)28(27-14-10-11-22-5)26-13-9-7-6-8-12-23-17(25)18(19,20)21/h11,15-16H,6-10,12-14H2,1-5H3,(H,23,25)/b22-11+
InChIKeyCBJRBJFKUMMAIW-SSDVNMTOSA-N
MW429.46 g/mol
LogP4.69
Rot. Bonds15

About N-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide

N-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide (PubChem CID 176716502) has the molecular formula C18H35F3N3O3P and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide
PubChem CID176716502
Molecular FormulaC18H35F3N3O3P
Molecular Weight429.46 g/mol
Exact Mass429.24
IUPAC NameN-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide
SMILESC/N=C/CCOP(OCCCCCCNC(=O)C(F)(F)F)N(C(C)C)C(C)C
InChIInChI=1S/C18H35F3N3O3P/c1-15(2)24(16(3)4)28(27-14-10-11-22-5)26-13-9-7-6-8-12-23-17(25)18(19,20)21/h11,15-16H,6-10,12-14H2,1-5H3,(H,23,25)/b22-11+
InChIKeyCBJRBJFKUMMAIW-SSDVNMTOSA-N
XLogP4.69
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[6-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide
CID 54183086
N-[4-[1-aminopropan-2-yloxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-2,2,2-trifluoroacetamide
CID 89002790
N-[4-[[di(propan-2-yl)amino]-methylphosphanyl]oxybutyl]-2,2,2-trifluoroacetamide;methane
CID 158284909
2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide
CID 132523788
N-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 88925286
4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxybutylcarbamic acid
CID 91475928
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropylcarbamic acid
CID 91605110
N-(4-ethoxybutyl)-2,2,2-trifluoroacetamide
CID 130756999
16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate
CID 170630683
2,2,2-trifluoro-N-(7-methyloctyl)acetamide
CID 62491646
N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
CID 56960783
N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide
CID 156733354

Frequently Asked Questions

What is the IUPAC name of N-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide (CID 176716502) is N-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide is C/N=C/CCOP(OCCCCCCNC(=O)C(F)(F)F)N(C(C)C)C(C)C.
What is the InChIKey of N-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide?
The InChIKey is CBJRBJFKUMMAIW-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H35F3N3O3P/c1-15(2)24(16(3)4)28(27-14-10-11-22-5)26-13-9-7-6-8-12-23-17(25)18(19,20)21/h11,15-16H,6-10,12-14H2,1-5H3,(H,23,25)/b22-11+.
What are the key properties of N-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide?
N-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide has a molecular weight of 429.46 g/mol, XLogP of 4.69, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[di(propan-2-yl)amino]-(3-methyliminopropoxy)phosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 176716502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).