N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine

C14H18F14N2O — CID 145366174

IUPACN'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine
SMILESCCN(CCCNC(F)(F)F)C(C(COCC(C(C(F)(F)F)F)(F)F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F14N2O/c1-2-30(5-3-4-29-14(26,27)28)9(13(23,24)25)11(18,19)7-31-6-10(16,17)8(15)12(20,21)22/h8-9,29H,2-7H2,1H3
InChIKeyCUSYZUFCFNKIMN-UHFFFAOYSA-N
MW496.28 g/mol
LogP5.70
Rot. Bonds12

About N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine

N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine (PubChem CID 145366174) has the molecular formula C14H18F14N2O and a molecular weight of 496.28 g/mol. Its IUPAC name is N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine
PubChem CID145366174
Molecular FormulaC14H18F14N2O
Molecular Weight496.28 g/mol
Exact Mass496.12
IUPAC NameN'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine
SMILESCCN(CCCNC(F)(F)F)C(C(COCC(C(C(F)(F)F)F)(F)F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F14N2O/c1-2-30(5-3-4-29-14(26,27)28)9(13(23,24)25)11(18,19)7-31-6-10(16,17)8(15)12(20,21)22/h8-9,29H,2-7H2,1H3
InChIKeyCUSYZUFCFNKIMN-UHFFFAOYSA-N
XLogP5.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms31
Complexity531

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.28
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine with MolForge

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Related Compounds

N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 61491037
N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-N-(trifluoromethyl)ethane-1,2-diamine
CID 145366179
4-[2-(propan-2-ylamino)ethoxy]-N-(3,3,3-trifluoropropyl)butan-2-amine
CID 155183422
N-[3-(2,2-difluorobutoxy)-2,2-difluoropropyl]-2-methylpropan-2-amine
CID 161888069
4,4,4-trifluoro-3-N-methyl-3-N-(oxan-4-yl)butane-1,3-diamine
CID 43753186
N,N,2,2-tetramethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
CID 54961709
N',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
CID 54962021
N'-propyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
CID 54962225
N'-propan-2-yl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
CID 54962226
N'-cyclopropyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
CID 54962227
1-N,1-N-dimethyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]butane-1,3-diamine
CID 54963588
N'-ethyl-N-propan-2-yl-N'-[3-(2,2,2-trifluoroethoxy)propyl]ethane-1,2-diamine
CID 54986284

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine?
The IUPAC name of N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine (CID 145366174) is N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine.
What is the SMILES notation for N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine?
The canonical SMILES for N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine is CCN(CCCNC(F)(F)F)C(C(COCC(C(C(F)(F)F)F)(F)F)(F)F)C(F)(F)F.
What is the InChIKey of N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine?
The InChIKey is CUSYZUFCFNKIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F14N2O/c1-2-30(5-3-4-29-14(26,27)28)9(13(23,24)25)11(18,19)7-31-6-10(16,17)8(15)12(20,21)22/h8-9,29H,2-7H2,1H3.
What are the key properties of N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine?
N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine has a molecular weight of 496.28 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-N-(trifluoromethyl)propane-1,3-diamine is sourced from PubChem (CID 145366174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).