(3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone

C17H16BrFO — CID 107949643

IUPAC(3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone
SMILESCCC(C)c1ccc(C(=O)c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C17H16BrFO/c1-3-11(2)12-4-6-13(7-5-12)17(20)14-8-9-16(19)15(18)10-14/h4-11H,3H2,1-2H3
InChIKeyXULXDGQJIONBSS-UHFFFAOYSA-N
MW335.22 g/mol
LogP5.33
Rot. Bonds4

About (3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone

(3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone (PubChem CID 107949643) has the molecular formula C17H16BrFO and a molecular weight of 335.22 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone
PubChem CID107949643
Molecular FormulaC17H16BrFO
Molecular Weight335.22 g/mol
Exact Mass334.04
IUPAC Name(3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone
SMILESCCC(C)c1ccc(C(=O)c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C17H16BrFO/c1-3-11(2)12-4-6-13(7-5-12)17(20)14-8-9-16(19)15(18)10-14/h4-11H,3H2,1-2H3
InChIKeyXULXDGQJIONBSS-UHFFFAOYSA-N
XLogP5.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.22
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone
CID 82874721
(5-bromo-2-fluorophenyl)-(4-butan-2-ylphenyl)methanone
CID 43337782
(4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 82772598
3-bromo-N-(1-bromopropan-2-yl)-4-fluoro-N-methylbenzamide
CID 107956806
(4-butan-2-ylphenyl)-[4-(methylamino)phenyl]methanone
CID 116917421
3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid
CID 107957661
(4-butan-2-ylphenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 63730810
2-(3-bromo-4-fluorophenyl)pentan-3-one
CID 79308165
(4-butan-2-ylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337814
1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
CID 153332149
(4-butan-2-ylphenyl)-(furan-3-yl)methanone
CID 43462695
3-bromo-4-fluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 103706387

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone?
The IUPAC name of (3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone (CID 107949643) is (3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone?
The canonical SMILES for (3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone is CCC(C)c1ccc(C(=O)c2ccc(F)c(Br)c2)cc1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone?
The InChIKey is XULXDGQJIONBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO/c1-3-11(2)12-4-6-13(7-5-12)17(20)14-8-9-16(19)15(18)10-14/h4-11H,3H2,1-2H3.
What are the key properties of (3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone?
(3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone has a molecular weight of 335.22 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone is sourced from PubChem (CID 107949643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).