2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine

C24H22F4N2O — CID 67894019

IUPAC2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine
SMILESC=CCc1cc(-c2ncc(CCC)cn2)cc(F)c1OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H22F4N2O/c1-3-8-16-14-29-23(30-15-16)19-12-18(9-4-2)21(20(25)13-19)31-22(24(26,27)28)17-10-6-5-7-11-17/h4-7,10-15,22H,2-3,8-9H2,1H3
InChIKeyACZPINOIFBSFGO-UHFFFAOYSA-N
MW430.45 g/mol
LogP6.65
Rot. Bonds8

About 2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine

2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine (PubChem CID 67894019) has the molecular formula C24H22F4N2O and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine.

Molecular Properties

Compound Name2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine
PubChem CID67894019
Molecular FormulaC24H22F4N2O
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine
SMILESC=CCc1cc(-c2ncc(CCC)cn2)cc(F)c1OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H22F4N2O/c1-3-8-16-14-29-23(30-15-16)19-12-18(9-4-2)21(20(25)13-19)31-22(24(26,27)28)17-10-6-5-7-11-17/h4-7,10-15,22H,2-3,8-9H2,1H3
InChIKeyACZPINOIFBSFGO-UHFFFAOYSA-N
XLogP6.65
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine
CID 139825322
2-(4-chloro-3-fluorophenyl)-5-propylpyrimidine
CID 23179827
5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine
CID 19380417
2-[5-fluoro-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-5-propylpyrimidine
CID 90240743
2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine
CID 59247301
(1-but-3-enoxy-2,2,2-trifluoroethyl)benzene
CID 3560123
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine
CID 59247662
2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-propylpyrimidine
CID 20708826
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 118501440
2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383412
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine?
The IUPAC name of 2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine (CID 67894019) is 2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine.
What is the SMILES notation for 2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine?
The canonical SMILES for 2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine is C=CCc1cc(-c2ncc(CCC)cn2)cc(F)c1OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine?
The InChIKey is ACZPINOIFBSFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O/c1-3-8-16-14-29-23(30-15-16)19-12-18(9-4-2)21(20(25)13-19)31-22(24(26,27)28)17-10-6-5-7-11-17/h4-7,10-15,22H,2-3,8-9H2,1H3.
What are the key properties of 2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine?
2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine has a molecular weight of 430.45 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-prop-2-enyl-4-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-5-propylpyrimidine is sourced from PubChem (CID 67894019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).