1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene

C16H15BrF2O — CID 106269980

IUPAC1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene
SMILESCCCc1ccc(OCc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C16H15BrF2O/c1-2-3-11-4-6-12(7-5-11)20-10-13-15(18)9-8-14(17)16(13)19/h4-9H,2-3,10H2,1H3
InChIKeyBVXFSQSBZRUIPB-UHFFFAOYSA-N
MW341.20 g/mol
LogP5.26
Rot. Bonds5

About 1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene

1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene (PubChem CID 106269980) has the molecular formula C16H15BrF2O and a molecular weight of 341.20 g/mol. Its IUPAC name is 1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene.

Molecular Properties

Compound Name1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene
PubChem CID106269980
Molecular FormulaC16H15BrF2O
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene
SMILESCCCc1ccc(OCc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C16H15BrF2O/c1-2-3-11-4-6-12(7-5-11)20-10-13-15(18)9-8-14(17)16(13)19/h4-9H,2-3,10H2,1H3
InChIKeyBVXFSQSBZRUIPB-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.20
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanol
CID 106264542
(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine
CID 106262986
3-bromo-2-[(4-propylphenoxy)methyl]aniline
CID 63459217
1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
CID 90411734
1-bromo-3-[(3,4-dichlorophenoxy)methyl]-2,4-difluorobenzene
CID 106269934
1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene
CID 106269937
[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid
CID 62548043
1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene
CID 114165801
1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene
CID 106264490
1-[3-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 106262951
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573
[3-bromo-4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]methanamine
CID 106262966

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene?
The IUPAC name of 1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene (CID 106269980) is 1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene.
What is the SMILES notation for 1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene?
The canonical SMILES for 1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene is CCCc1ccc(OCc2c(F)ccc(Br)c2F)cc1.
What is the InChIKey of 1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene?
The InChIKey is BVXFSQSBZRUIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2O/c1-2-3-11-4-6-12(7-5-11)20-10-13-15(18)9-8-14(17)16(13)19/h4-9H,2-3,10H2,1H3.
What are the key properties of 1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene?
1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene has a molecular weight of 341.20 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene is sourced from PubChem (CID 106269980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).