6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid

C23H34F12N2O4 — CID 154495736

IUPAC6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid
SMILESCCCCC(CC)CN(CCCCCCNC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C23H34F12N2O4/c1-3-5-10-15(4-2)13-37(18(39)40)12-9-7-6-8-11-36-17(38)41-14-19(26,27)21(30,31)23(34,35)22(32,33)20(28,29)16(24)25/h15-16H,3-14H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyJIKJGWOMGOVPSI-UHFFFAOYSA-N
MW630.51 g/mol
LogP7.91
Rot. Bonds20

About 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid

6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid (PubChem CID 154495736) has the molecular formula C23H34F12N2O4 and a molecular weight of 630.51 g/mol. Its IUPAC name is 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid.

Molecular Properties

Compound Name6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid
PubChem CID154495736
Molecular FormulaC23H34F12N2O4
Molecular Weight630.51 g/mol
Exact Mass630.23
IUPAC Name6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid
SMILESCCCCC(CC)CN(CCCCCCNC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C23H34F12N2O4/c1-3-5-10-15(4-2)13-37(18(39)40)12-9-7-6-8-11-36-17(38)41-14-19(26,27)21(30,31)23(34,35)22(32,33)20(28,29)16(24)25/h15-16H,3-14H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyJIKJGWOMGOVPSI-UHFFFAOYSA-N
XLogP7.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.51
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate
CID 141429901
2,2,3,3,4,4,4-heptafluorobutyl N-nonylcarbamate
CID 88898193
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate
CID 139714182
2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate
CID 88880024
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl heptanoate
CID 19776006
2,2,3,4,4,4-hexafluorobutyl N-hexylcarbamate
CID 88898261
N,N-didodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 4686943
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate
CID 165365508
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617

Frequently Asked Questions

What is the IUPAC name of 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid?
The IUPAC name of 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid (CID 154495736) is 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid.
What is the SMILES notation for 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid?
The canonical SMILES for 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid is CCCCC(CC)CN(CCCCCCNC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid?
The InChIKey is JIKJGWOMGOVPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F12N2O4/c1-3-5-10-15(4-2)13-37(18(39)40)12-9-7-6-8-11-36-17(38)41-14-19(26,27)21(30,31)23(34,35)22(32,33)20(28,29)16(24)25/h15-16H,3-14H2,1-2H3,(H,36,38)(H,39,40).
What are the key properties of 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid?
6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid has a molecular weight of 630.51 g/mol, XLogP of 7.91, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid is sourced from PubChem (CID 154495736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).