(3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone

C17H16BrFO2 — CID 106647389

IUPAC(3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)c2cccc(Br)c2F)cc1
InChIInChI=1S/C17H16BrFO2/c1-2-3-11-21-13-9-7-12(8-10-13)17(20)14-5-4-6-15(18)16(14)19/h4-10H,2-3,11H2,1H3
InChIKeyMFPYCCPGANHMGZ-UHFFFAOYSA-N
MW351.22 g/mol
LogP5.00
Rot. Bonds6

About (3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone

(3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone (PubChem CID 106647389) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone
PubChem CID106647389
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name(3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)c2cccc(Br)c2F)cc1
InChIInChI=1S/C17H16BrFO2/c1-2-3-11-21-13-9-7-12(8-10-13)17(20)14-5-4-6-15(18)16(14)19/h4-10H,2-3,11H2,1H3
InChIKeyMFPYCCPGANHMGZ-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-2-fluorophenyl)-(4-propoxyphenyl)methanone
CID 107957126
(3-bromo-2-fluorophenyl)-(3-propoxyphenyl)methanone
CID 106647344
(3-bromo-2-fluorophenyl)-(4-propylphenyl)methanone
CID 107949654
(3-chloro-2-fluorophenyl)-(4-ethoxyphenyl)methanone
CID 64712585
2-bromo-N'-(4-heptoxybenzoyl)benzohydrazide
CID 4950819
3-bromo-N-butyl-2-fluorobenzamide
CID 106544046
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
(2,4-dibromophenyl)-(4-propoxyphenyl)methanone
CID 107944442
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160
(2-amino-5-bromophenyl)-(4-propoxyphenyl)methanone
CID 82704223
3-bromo-N-ethoxy-2-fluorobenzamide
CID 106547791
1-(3-bromo-2-fluorophenyl)-2-phenoxyethanone
CID 106644772

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone?
The IUPAC name of (3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone (CID 106647389) is (3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone?
The canonical SMILES for (3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone is CCCCOc1ccc(C(=O)c2cccc(Br)c2F)cc1.
What is the InChIKey of (3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone?
The InChIKey is MFPYCCPGANHMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-2-3-11-21-13-9-7-12(8-10-13)17(20)14-5-4-6-15(18)16(14)19/h4-10H,2-3,11H2,1H3.
What are the key properties of (3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone?
(3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone has a molecular weight of 351.22 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone is sourced from PubChem (CID 106647389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).