(4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate

C14H8Br2F2O2 — CID 70164976

IUPAC(4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate
SMILESO=C(OCc1ccc(Br)c(F)c1)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H8Br2F2O2/c15-10-3-1-8(5-12(10)17)7-20-14(19)9-2-4-11(16)13(18)6-9/h1-6H,7H2
InChIKeyNJWZPDVDQFGEJI-UHFFFAOYSA-N
MW406.02 g/mol
LogP4.85
Rot. Bonds3

About (4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate

(4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate (PubChem CID 70164976) has the molecular formula C14H8Br2F2O2 and a molecular weight of 406.02 g/mol. Its IUPAC name is (4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate.

Molecular Properties

Compound Name(4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate
PubChem CID70164976
Molecular FormulaC14H8Br2F2O2
Molecular Weight406.02 g/mol
Exact Mass403.89
IUPAC Name(4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate
SMILESO=C(OCc1ccc(Br)c(F)c1)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H8Br2F2O2/c15-10-3-1-8(5-12(10)17)7-20-14(19)9-2-4-11(16)13(18)6-9/h1-6H,7H2
InChIKeyNJWZPDVDQFGEJI-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.02
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate
CID 105407511
(3-bromo-4-fluorophenyl)methyl 3-aminobenzoate
CID 61238364
O-[(4-bromo-3-fluorophenyl)methyl]hydroxylamine
CID 117313669
(4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682624
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
(3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 103758706
4-[(4-bromo-3-fluorophenoxy)methyl]benzamide
CID 63999852
ethyl 2-(4-bromo-3-fluorophenyl)prop-2-enoate
CID 141270822
(4-chloro-3-fluorophenyl)methyl 3-aminobenzoate
CID 102801945
pyridin-4-ylmethyl 4-amino-3-fluorobenzoate
CID 55102687
(4-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61322774
methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
CID 81431750

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate?
The IUPAC name of (4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate (CID 70164976) is (4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate.
What is the SMILES notation for (4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate?
The canonical SMILES for (4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate is O=C(OCc1ccc(Br)c(F)c1)c1ccc(Br)c(F)c1.
What is the InChIKey of (4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate?
The InChIKey is NJWZPDVDQFGEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2F2O2/c15-10-3-1-8(5-12(10)17)7-20-14(19)9-2-4-11(16)13(18)6-9/h1-6H,7H2.
What are the key properties of (4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate?
(4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate has a molecular weight of 406.02 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate is sourced from PubChem (CID 70164976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).