2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine

C16H14BrFN2O — CID 82252902

IUPAC2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1cc(C2=NCCCN2)ccc1Oc1cccc(Br)c1
InChIInChI=1S/C16H14BrFN2O/c17-12-3-1-4-13(10-12)21-15-6-5-11(9-14(15)18)16-19-7-2-8-20-16/h1,3-6,9-10H,2,7-8H2,(H,19,20)
InChIKeyGGHBFDRVDCUZFO-UHFFFAOYSA-N
MW349.20 g/mol
LogP4.12
Rot. Bonds3

About 2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine

2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 82252902) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID82252902
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1cc(C2=NCCCN2)ccc1Oc1cccc(Br)c1
InChIInChI=1S/C16H14BrFN2O/c17-12-3-1-4-13(10-12)21-15-6-5-11(9-14(15)18)16-19-7-2-8-20-16/h1,3-6,9-10H,2,7-8H2,(H,19,20)
InChIKeyGGHBFDRVDCUZFO-UHFFFAOYSA-N
XLogP4.12
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-fluoro-4-(3-nitrophenoxy)phenyl]-4,5-dihydro-1H-imidazole
CID 82252404
2-[3-[(3-bromophenoxy)methyl]phenyl]-4,5-dihydro-1H-imidazole
CID 82240383
2-[2-(4-chloro-3,5-dimethylphenoxy)-6-fluorophenyl]-1,4,5,6-tetrahydropyrimidine
CID 82240421
2-[4-[[2-fluoro-3-[[2-methoxy-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]methyl]phenyl]methoxy]-3-methoxyphenyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride
CID 162469308
2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
CID 82252187
2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,4,5,6-tetrahydropyrimidine
CID 82252898
(1R)-1-[4-(3-bromophenoxy)-3-fluorophenyl]ethanol
CID 78941612
2-(2-fluoro-6-methoxyphenyl)-1,4,5,6-tetrahydropyrimidine
CID 82241523
2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 8875364
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110918435
2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 82252663
N-[[4-(3-bromophenoxy)-3-fluorophenyl]methyl]ethanamine
CID 43283217

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine (CID 82252902) is 2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine is Fc1cc(C2=NCCCN2)ccc1Oc1cccc(Br)c1.
What is the InChIKey of 2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is GGHBFDRVDCUZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c17-12-3-1-4-13(10-12)21-15-6-5-11(9-14(15)18)16-19-7-2-8-20-16/h1,3-6,9-10H,2,7-8H2,(H,19,20).
What are the key properties of 2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine?
2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 349.20 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 82252902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).