(3-bromo-2,4-difluorophenyl) pentanoate

C11H11BrF2O2 — CID 175420455

IUPAC(3-bromo-2,4-difluorophenyl) pentanoate
SMILESCCCCC(=O)Oc1ccc(F)c(Br)c1F
InChIInChI=1S/C11H11BrF2O2/c1-2-3-4-9(15)16-8-6-5-7(13)10(12)11(8)14/h5-6H,2-4H2,1H3
InChIKeyBFDPRKNGWKSMRB-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.82
Rot. Bonds4

About (3-bromo-2,4-difluorophenyl) pentanoate

(3-bromo-2,4-difluorophenyl) pentanoate (PubChem CID 175420455) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is (3-bromo-2,4-difluorophenyl) pentanoate.

Molecular Properties

Compound Name(3-bromo-2,4-difluorophenyl) pentanoate
PubChem CID175420455
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name(3-bromo-2,4-difluorophenyl) pentanoate
SMILESCCCCC(=O)Oc1ccc(F)c(Br)c1F
InChIInChI=1S/C11H11BrF2O2/c1-2-3-4-9(15)16-8-6-5-7(13)10(12)11(8)14/h5-6H,2-4H2,1H3
InChIKeyBFDPRKNGWKSMRB-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5-tetrafluorophenyl) pentanoate
CID 174399623
[2-fluoro-4-(4-fluorophenyl)phenyl] pentanoate
CID 54239490
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
(4-bromo-2-heptanoyloxyphenyl) heptanoate
CID 90031668
(4-chlorophenyl) pentanoate
CID 532709
10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate
CID 91737783
(2-bromo-4-fluorophenyl) butanoate
CID 537734
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
(4-decyl-2-pentanoyloxyphenyl) pentanoate
CID 90024332

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,4-difluorophenyl) pentanoate?
The IUPAC name of (3-bromo-2,4-difluorophenyl) pentanoate (CID 175420455) is (3-bromo-2,4-difluorophenyl) pentanoate.
What is the SMILES notation for (3-bromo-2,4-difluorophenyl) pentanoate?
The canonical SMILES for (3-bromo-2,4-difluorophenyl) pentanoate is CCCCC(=O)Oc1ccc(F)c(Br)c1F.
What is the InChIKey of (3-bromo-2,4-difluorophenyl) pentanoate?
The InChIKey is BFDPRKNGWKSMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c1-2-3-4-9(15)16-8-6-5-7(13)10(12)11(8)14/h5-6H,2-4H2,1H3.
What are the key properties of (3-bromo-2,4-difluorophenyl) pentanoate?
(3-bromo-2,4-difluorophenyl) pentanoate has a molecular weight of 293.11 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,4-difluorophenyl) pentanoate is sourced from PubChem (CID 175420455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).