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

C17H16ClFO — CID 82874721

IUPAC(4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone
SMILESCCC(C)c1ccc(C(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H16ClFO/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
InChIKeyYGCFFFNMHREKAX-UHFFFAOYSA-N
MW290.77 g/mol
LogP5.22
Rot. Bonds4

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

(4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone (PubChem CID 82874721) has the molecular formula C17H16ClFO and a molecular weight of 290.77 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone
PubChem CID82874721
Molecular FormulaC17H16ClFO
Molecular Weight290.77 g/mol
Exact Mass290.09
IUPAC Name(4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone
SMILESCCC(C)c1ccc(C(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H16ClFO/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
InChIKeyYGCFFFNMHREKAX-UHFFFAOYSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.77
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 82772598
(3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone
CID 107949643
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
(4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanol
CID 82879198
(5-bromo-2-fluorophenyl)-(4-butan-2-ylphenyl)methanone
CID 43337782
(3-chloro-4-fluorophenyl)-(3,5-dimethylphenyl)methanone
CID 55186407
(3-chloro-4-fluorophenyl)-(3-fluoro-4-methylphenyl)methanone
CID 113254895
(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262863
(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
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone?
The IUPAC name of (4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone (CID 82874721) is (4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for (4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone?
The canonical SMILES for (4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone is CCC(C)c1ccc(C(=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone?
The InChIKey is YGCFFFNMHREKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO/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 (4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone?
(4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone has a molecular weight of 290.77 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 82874721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).