1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene

C16H16BrFO — CID 114068020

IUPAC1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene
SMILESCCCc1ccc(Oc2c(F)cccc2CBr)cc1
InChIInChI=1S/C16H16BrFO/c1-2-4-12-7-9-14(10-8-12)19-16-13(11-17)5-3-6-15(16)18/h3,5-10H,2,4,11H2,1H3
InChIKeyAZOMXUGMDRNLRU-UHFFFAOYSA-N
MW323.21 g/mol
LogP5.47
Rot. Bonds5

About 1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene

1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene (PubChem CID 114068020) has the molecular formula C16H16BrFO and a molecular weight of 323.21 g/mol. Its IUPAC name is 1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene
PubChem CID114068020
Molecular FormulaC16H16BrFO
Molecular Weight323.21 g/mol
Exact Mass322.04
IUPAC Name1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene
SMILESCCCc1ccc(Oc2c(F)cccc2CBr)cc1
InChIInChI=1S/C16H16BrFO/c1-2-4-12-7-9-14(10-8-12)19-16-13(11-17)5-3-6-15(16)18/h3,5-10H,2,4,11H2,1H3
InChIKeyAZOMXUGMDRNLRU-UHFFFAOYSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.21
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[2-fluoro-6-(4-propylphenoxy)phenyl]ethanol
CID 78944883
2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene
CID 107088390
1-(chloromethyl)-3-fluoro-2-(4-methoxyphenoxy)benzene
CID 114067984
1-[2-(4-bromophenoxy)-3-fluorophenyl]-N-methylmethanamine
CID 114069268
1-(bromomethyl)-3-fluoro-2-(2-methylsulfanylphenoxy)benzene
CID 114068030
3-methyl-2-(4-propylphenoxy)aniline
CID 115550956
1-fluoro-5-propylnaphthalene
CID 143275008
1,3-difluoro-2-(2-methyl-4-propylphenoxy)benzene
CID 144676996
4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene
CID 107089012
1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene
CID 112614053
ethane;1-methoxy-4-propylbenzene
CID 142085762
(5-fluoronaphthalen-2-yl) 4-propylbenzoate
CID 139854658

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene (CID 114068020) is 1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene is CCCc1ccc(Oc2c(F)cccc2CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene?
The InChIKey is AZOMXUGMDRNLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFO/c1-2-4-12-7-9-14(10-8-12)19-16-13(11-17)5-3-6-15(16)18/h3,5-10H,2,4,11H2,1H3.
What are the key properties of 1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene?
1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene has a molecular weight of 323.21 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene is sourced from PubChem (CID 114068020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).