1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane

C10H4F12N2O2 — CID 87182349

IUPAC1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane
SMILESO=C=NCC(F)(CN=C=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4F12N2O2/c11-5(1-23-3-25,2-24-4-26)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)22/h1-2H2
InChIKeyRTHYGEOYUAPVHW-UHFFFAOYSA-N
MW412.13 g/mol
LogP3.47
Rot. Bonds8

About 1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane

1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane (PubChem CID 87182349) has the molecular formula C10H4F12N2O2 and a molecular weight of 412.13 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane
PubChem CID87182349
Molecular FormulaC10H4F12N2O2
Molecular Weight412.13 g/mol
Exact Mass412.01
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane
SMILESO=C=NCC(F)(CN=C=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4F12N2O2/c11-5(1-23-3-25,2-24-4-26)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)22/h1-2H2
InChIKeyRTHYGEOYUAPVHW-UHFFFAOYSA-N
XLogP3.47
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.13
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane
CID 87182387
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane
CID 87731266
1,1,1-trifluoro-2-isocyanatoethane
CID 10678231
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;hydrochloride
CID 172708323
3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane
CID 87731254
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
(1,1-difluoro-2-isocyanatoethyl)cyclobutane
CID 84764314
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15-hentriacontafluoro-15-nitrosopentadecane
CID 141161103
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-phosphorosododecane
CID 151520243
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylphosphane
CID 21095712
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylphosphane
CID 21095709

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane (CID 87182349) is 1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane is O=C=NCC(F)(CN=C=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane?
The InChIKey is RTHYGEOYUAPVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F12N2O2/c11-5(1-23-3-25,2-24-4-26)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)22/h1-2H2.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane?
1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane has a molecular weight of 412.13 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane is sourced from PubChem (CID 87182349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).