5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine

C13F12N2 — CID 23237267

IUPAC5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine
SMILESFc1c(F)c(F)c2c(c1F)-c1c(C(F)(F)F)nc(C(F)(F)F)nc1C2(F)F
InChIInChI=1S/C13F12N2/c14-4-1-2-8(11(18,19)3(1)5(15)7(17)6(4)16)26-10(13(23,24)25)27-9(2)12(20,21)22
InChIKeyNTWDTMWOBPFXIB-UHFFFAOYSA-N
MW412.13 g/mol
LogP5.19
Rot. Bonds

About 5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine

5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine (PubChem CID 23237267) has the molecular formula C13F12N2 and a molecular weight of 412.13 g/mol. Its IUPAC name is 5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine.

Molecular Properties

Compound Name5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine
PubChem CID23237267
Molecular FormulaC13F12N2
Molecular Weight412.13 g/mol
Exact Mass411.99
IUPAC Name5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine
SMILESFc1c(F)c(F)c2c(c1F)-c1c(C(F)(F)F)nc(C(F)(F)F)nc1C2(F)F
InChIInChI=1S/C13F12N2/c14-4-1-2-8(11(18,19)3(1)5(15)7(17)6(4)16)26-10(13(23,24)25)27-9(2)12(20,21)22
InChIKeyNTWDTMWOBPFXIB-UHFFFAOYSA-N
XLogP5.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.13
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2,4,6-tris(trifluoromethyl)pyrimidine
CID 15395099
(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)boronic acid
CID 141039667
(7R,8R)-2,3,4,5,7,8-hexafluoro-7-(1,1,2,2,2-pentafluoroethyl)-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 125496698
2,4-difluoro-3-(2,3,4,5,6-pentafluorophenyl)-6-(trifluoromethyl)pyridine
CID 133088650
[4-amino-2,6-bis(trifluoromethyl)pyrimidin-5-yl]methanol
CID 14387088
(3E)-1,1,2,2,4,5,6,7-octafluoro-3-(1,2,2,2-tetrafluoroethylidene)indene
CID 5378372
(2,3-difluorophenyl)-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-(2,3,4-trifluorophenyl)gallane
CID 141052254
2,3,4,5,7,7,8-heptafluoro-8-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 12566761
2-(dichloromethylidene)-1,1,3,3,4,5,6,7-octafluoroindene
CID 12696020
13,14,15,16-tetrafluoro-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
CID 58084934
3-(2,3,4,5,6-pentafluorophenyl)-2,5-bis(trifluoromethyl)pyridine
CID 165350362
4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 83401347

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine?
The IUPAC name of 5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine (CID 23237267) is 5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine.
What is the SMILES notation for 5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine?
The canonical SMILES for 5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine is Fc1c(F)c(F)c2c(c1F)-c1c(C(F)(F)F)nc(C(F)(F)F)nc1C2(F)F.
What is the InChIKey of 5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine?
The InChIKey is NTWDTMWOBPFXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13F12N2/c14-4-1-2-8(11(18,19)3(1)5(15)7(17)6(4)16)26-10(13(23,24)25)27-9(2)12(20,21)22.
What are the key properties of 5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine?
5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine has a molecular weight of 412.13 g/mol, XLogP of 5.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,9,9-hexafluoro-2,4-bis(trifluoromethyl)indeno[2,1-d]pyrimidine is sourced from PubChem (CID 23237267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).