2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine

C18H19F5N2O — CID 59048940

IUPAC2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(CCC(F)(F)Oc2cc(F)c(F)c(F)c2)nc1
InChIInChI=1S/C18H19F5N2O/c1-2-3-4-5-12-10-24-16(25-11-12)6-7-18(22,23)26-13-8-14(19)17(21)15(20)9-13/h8-11H,2-7H2,1H3
InChIKeyWSPCGHRNGFSUOM-UHFFFAOYSA-N
MW374.35 g/mol
LogP5.23
Rot. Bonds9

About 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine

2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine (PubChem CID 59048940) has the molecular formula C18H19F5N2O and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine
PubChem CID59048940
Molecular FormulaC18H19F5N2O
Molecular Weight374.35 g/mol
Exact Mass374.14
IUPAC Name2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(CCC(F)(F)Oc2cc(F)c(F)c(F)c2)nc1
InChIInChI=1S/C18H19F5N2O/c1-2-3-4-5-12-10-24-16(25-11-12)6-7-18(22,23)26-13-8-14(19)17(21)15(20)9-13/h8-11H,2-7H2,1H3
InChIKeyWSPCGHRNGFSUOM-UHFFFAOYSA-N
XLogP5.23
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.35
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
CID 54461993
5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine
CID 129036375
2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383539
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]phenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383742
(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate
CID 20708877
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine
CID 58383520
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine
CID 118593450
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 22440512
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine
CID 139873979
2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine
CID 129036968
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine
CID 118593544

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine?
The IUPAC name of 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine (CID 59048940) is 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine is CCCCCc1cnc(CCC(F)(F)Oc2cc(F)c(F)c(F)c2)nc1.
What is the InChIKey of 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine?
The InChIKey is WSPCGHRNGFSUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5N2O/c1-2-3-4-5-12-10-24-16(25-11-12)6-7-18(22,23)26-13-8-14(19)17(21)15(20)9-13/h8-11H,2-7H2,1H3.
What are the key properties of 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine?
2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine has a molecular weight of 374.35 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine is sourced from PubChem (CID 59048940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).