2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine

C24H22F4N2O2 — CID 139825322

IUPAC2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine
SMILESC=CCc1cc(-c2ncc(CCC)cn2)cc(F)c1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22F4N2O2/c1-3-5-17-13-29-23(30-14-17)19-11-18(6-4-2)22(21(25)12-19)31-15-16-7-9-20(10-8-16)32-24(26,27)28/h4,7-14H,2-3,5-6,15H2,1H3
InChIKeyNUUAKYVSQNCFCB-UHFFFAOYSA-N
MW446.44 g/mol
LogP6.44
Rot. Bonds9

About 2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine

2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine (PubChem CID 139825322) has the molecular formula C24H22F4N2O2 and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine.

Molecular Properties

Compound Name2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine
PubChem CID139825322
Molecular FormulaC24H22F4N2O2
Molecular Weight446.44 g/mol
Exact Mass446.16
IUPAC Name2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine
SMILESC=CCc1cc(-c2ncc(CCC)cn2)cc(F)c1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22F4N2O2/c1-3-5-17-13-29-23(30-14-17)19-11-18(6-4-2)22(21(25)12-19)31-15-16-7-9-20(10-8-16)32-24(26,27)28/h4,7-14H,2-3,5-6,15H2,1H3
InChIKeyNUUAKYVSQNCFCB-UHFFFAOYSA-N
XLogP6.44
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine
CID 67894019
2-[5-fluoro-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-5-propylpyrimidine
CID 90240743
2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383412
5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436226
5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine
CID 139872667
2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine
CID 18348269
2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383293
2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(methoxymethyl)pyrimidine
CID 139875640
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106
2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine
CID 129036463
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate
CID 20717173
5-nonyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 15918494

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine?
The IUPAC name of 2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine (CID 139825322) is 2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine.
What is the SMILES notation for 2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine?
The canonical SMILES for 2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine is C=CCc1cc(-c2ncc(CCC)cn2)cc(F)c1OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine?
The InChIKey is NUUAKYVSQNCFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O2/c1-3-5-17-13-29-23(30-14-17)19-11-18(6-4-2)22(21(25)12-19)31-15-16-7-9-20(10-8-16)32-24(26,27)28/h4,7-14H,2-3,5-6,15H2,1H3.
What are the key properties of 2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine?
2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine has a molecular weight of 446.44 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine is sourced from PubChem (CID 139825322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).