[4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate

C31H27F19N2O2 — CID 18650002

IUPAC[4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate
SMILESCCCCCc1cnc(-c2ccc(OC(=O)C3CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc2)nc1
InChIInChI=1S/C31H27F19N2O2/c1-2-3-4-5-16-14-51-21(52-15-16)17-8-12-20(13-9-17)54-22(53)18-6-10-19(11-7-18)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)31(48,49)50/h8-9,12-15,18-19H,2-7,10-11H2,1H3
InChIKeyTWQLANGAXMSMKD-UHFFFAOYSA-N
MW820.53 g/mol
LogP11.23
Rot. Bonds15

About [4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate

[4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate (PubChem CID 18650002) has the molecular formula C31H27F19N2O2 and a molecular weight of 820.53 g/mol. Its IUPAC name is [4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate
PubChem CID18650002
Molecular FormulaC31H27F19N2O2
Molecular Weight820.53 g/mol
Exact Mass820.18
IUPAC Name[4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate
SMILESCCCCCc1cnc(-c2ccc(OC(=O)C3CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc2)nc1
InChIInChI=1S/C31H27F19N2O2/c1-2-3-4-5-16-14-51-21(52-15-16)17-8-12-20(13-9-17)54-22(53)18-6-10-19(11-7-18)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)31(48,49)50/h8-9,12-15,18-19H,2-7,10-11H2,1H3
InChIKeyTWQLANGAXMSMKD-UHFFFAOYSA-N
XLogP11.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.53
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
CID 18649979
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
CID 70432166
[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate
CID 121385878
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
[4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
CID 19734031
[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate;molecular hydrogen
CID 161376064
5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine
CID 15869790
(4-fluorophenyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate
CID 18650009
[4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate
CID 10622973
[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
CID 59933315
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
CID 54484152
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076

Frequently Asked Questions

What is the IUPAC name of [4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate (CID 18650002) is [4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate is CCCCCc1cnc(-c2ccc(OC(=O)C3CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc2)nc1.
What is the InChIKey of [4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate?
The InChIKey is TWQLANGAXMSMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F19N2O2/c1-2-3-4-5-16-14-51-21(52-15-16)17-8-12-20(13-9-17)54-22(53)18-6-10-19(11-7-18)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)31(48,49)50/h8-9,12-15,18-19H,2-7,10-11H2,1H3.
What are the key properties of [4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate?
[4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate has a molecular weight of 820.53 g/mol, XLogP of 11.23, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18650002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).