N-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine

C17H25F14N3 — CID 21026477

IUPACN-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine
SMILESCCCN(CCN(C(F)(F)CN(C(C)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C17H25F14N3/c1-5-7-32(11(3)6-2)8-9-33(16(28,29)14(22,23)24)13(20,21)10-34(12(4,18)19)17(30,31)15(25,26)27/h11H,5-10H2,1-4H3
InChIKeyGJOMKYUPKNCPCV-UHFFFAOYSA-N
MW537.38 g/mol
LogP6.62
Rot. Bonds13

About N-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine

N-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine (PubChem CID 21026477) has the molecular formula C17H25F14N3 and a molecular weight of 537.38 g/mol. Its IUPAC name is N-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine
PubChem CID21026477
Molecular FormulaC17H25F14N3
Molecular Weight537.38 g/mol
Exact Mass537.18
IUPAC NameN-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine
SMILESCCCN(CCN(C(F)(F)CN(C(C)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C17H25F14N3/c1-5-7-32(11(3)6-2)8-9-33(16(28,29)14(22,23)24)13(20,21)10-34(12(4,18)19)17(30,31)15(25,26)27/h11H,5-10H2,1-4H3
InChIKeyGJOMKYUPKNCPCV-UHFFFAOYSA-N
XLogP6.62
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.38
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N~1~,N~1~,N~2~-Trimethyl-N~2~-(2,2,3,3-tetrafluoropropyl)ethane-1,2-diamine
CID 13828051
(2S)-2-methyl-1-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazine
CID 71202962
(2S)-4-(2,2-difluoropropyl)-2-methyl-1-propan-2-ylpiperazine
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1,4,13,20-Tetramethyl-7,10,17-tris(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane
CID 88589865
1,4,20-Trimethyl-7,10,13,17-tetrakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane
CID 88589866
(2S)-4-(2,2-difluoroethyl)-1,2-dimethylpiperazine
CID 89698298
(2R)-4-(2,2-difluoroethyl)-1,2-dimethylpiperazine
CID 89698299
2,6-Dimethyl-1,4-bis(2,2,2-trifluoroethyl)piperazine
CID 117841645
(2R,6S)-2,4,6-trimethyl-1-(2,2,3,3,3-pentafluoropropyl)piperazine
CID 118973761
(2S)-4-(2,2-difluoroethyl)-2-methyl-1-propan-2-ylpiperazine
CID 129212641

Frequently Asked Questions

What is the IUPAC name of N-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine?
The IUPAC name of N-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine (CID 21026477) is N-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine is CCCN(CCN(C(F)(F)CN(C(C)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(C)CC.
What is the InChIKey of N-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine?
The InChIKey is GJOMKYUPKNCPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F14N3/c1-5-7-32(11(3)6-2)8-9-33(16(28,29)14(22,23)24)13(20,21)10-34(12(4,18)19)17(30,31)15(25,26)27/h11H,5-10H2,1-4H3.
What are the key properties of N-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine?
N-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine has a molecular weight of 537.38 g/mol, XLogP of 6.62, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butan-2-yl(propyl)amino]ethyl]-N'-(1,1-difluoroethyl)-1,1-difluoro-N,N'-bis(1,1,2,2,2-pentafluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 21026477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).