2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene

C16H13BrClF3O — CID 90078080

IUPAC2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene
SMILESCC(F)(F)COc1cc(Br)ccc1Cc1c(F)cccc1Cl
InChIInChI=1S/C16H13BrClF3O/c1-16(20,21)9-22-15-8-11(17)6-5-10(15)7-12-13(18)3-2-4-14(12)19/h2-6,8H,7,9H2,1H3
InChIKeyRDOMGRYBFBWSEE-UHFFFAOYSA-N
MW393.63 g/mol
LogP5.87
Rot. Bonds5

About 2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene

2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene (PubChem CID 90078080) has the molecular formula C16H13BrClF3O and a molecular weight of 393.63 g/mol. Its IUPAC name is 2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene
PubChem CID90078080
Molecular FormulaC16H13BrClF3O
Molecular Weight393.63 g/mol
Exact Mass391.98
IUPAC Name2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene
SMILESCC(F)(F)COc1cc(Br)ccc1Cc1c(F)cccc1Cl
InChIInChI=1S/C16H13BrClF3O/c1-16(20,21)9-22-15-8-11(17)6-5-10(15)7-12-13(18)3-2-4-14(12)19/h2-6,8H,7,9H2,1H3
InChIKeyRDOMGRYBFBWSEE-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.63
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Bromo-1-chloro-2-(4-ethoxy-benzyl)-benzene
CID 9996449
3-(4-bromophenyl)-6-chloro-2H-chromene
CID 3009217
1,3-Dibromo-5-[(2,6-dichlorophenyl)methoxy]benzene
CID 137639128
4-Bromo-2-ethoxy-1-(trifluoromethyl)benzene
CID 75480439
4-Bromo-1-tert-butyl-2-[2-(trifluoromethyl)phenoxy]benzene
CID 18761567
2-(2-Bromocyclopenten-1-yl)-4-chloro-1-[(4-fluorophenyl)methoxy]benzene
CID 21112897
1-Bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene
CID 22225877
1-[[4-Bromo-2-(bromomethyl)phenoxy]methyl]-2-chloro-4-fluorobenzene
CID 43324608
1-[(4-Bromo-2-fluorophenyl)methoxy]-2-(bromomethyl)-4-chlorobenzene
CID 43438785
1-[4-[(4-Bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene
CID 54306230
2-Bromo-1-tert-butyl-4-[4-chloro-3-(trifluoromethyl)phenoxy]benzene
CID 57709296
1-[(2-Chlorophenyl)methoxy]-3-fluoro-2-prop-1-en-2-ylbenzene
CID 57849955

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene?
The IUPAC name of 2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene (CID 90078080) is 2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene is CC(F)(F)COc1cc(Br)ccc1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene?
The InChIKey is RDOMGRYBFBWSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClF3O/c1-16(20,21)9-22-15-8-11(17)6-5-10(15)7-12-13(18)3-2-4-14(12)19/h2-6,8H,7,9H2,1H3.
What are the key properties of 2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene?
2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene has a molecular weight of 393.63 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-(2,2-difluoropropoxy)phenyl]methyl]-1-chloro-3-fluorobenzene is sourced from PubChem (CID 90078080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).