2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine

C23H31F3N2O2 — CID 22913188

IUPAC2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(OCC(OCCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C23H31F3N2O2/c1-3-5-7-8-9-18-15-27-22(28-16-18)19-10-12-20(13-11-19)30-17-21(23(24,25)26)29-14-6-4-2/h10-13,15-16,21H,3-9,14,17H2,1-2H3
InChIKeyZWQSXBSKKPSTJV-UHFFFAOYSA-N
MW424.51 g/mol
LogP6.39
Rot. Bonds13

About 2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine

2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine (PubChem CID 22913188) has the molecular formula C23H31F3N2O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine.

Molecular Properties

Compound Name2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine
PubChem CID22913188
Molecular FormulaC23H31F3N2O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(OCC(OCCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C23H31F3N2O2/c1-3-5-7-8-9-18-15-27-22(28-16-18)19-10-12-20(13-11-19)30-17-21(23(24,25)26)29-14-6-4-2/h10-13,15-16,21H,3-9,14,17H2,1-2H3
InChIKeyZWQSXBSKKPSTJV-UHFFFAOYSA-N
XLogP6.39
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine
CID 22913252
2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine
CID 22913337
5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 18997731
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine
CID 22913395
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine
CID 88635473

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine?
The IUPAC name of 2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine (CID 22913188) is 2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine.
What is the SMILES notation for 2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine?
The canonical SMILES for 2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine is CCCCCCc1cnc(-c2ccc(OCC(OCCCC)C(F)(F)F)cc2)nc1.
What is the InChIKey of 2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine?
The InChIKey is ZWQSXBSKKPSTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O2/c1-3-5-7-8-9-18-15-27-22(28-16-18)19-10-12-20(13-11-19)30-17-21(23(24,25)26)29-14-6-4-2/h10-13,15-16,21H,3-9,14,17H2,1-2H3.
What are the key properties of 2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine?
2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine has a molecular weight of 424.51 g/mol, XLogP of 6.39, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine is sourced from PubChem (CID 22913188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).