(4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone

C17H15ClF2O — CID 82772598

IUPAC(4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone
SMILESCCC(C)c1ccc(C(=O)c2cc(F)c(Cl)cc2F)cc1
InChIInChI=1S/C17H15ClF2O/c1-3-10(2)11-4-6-12(7-5-11)17(21)13-8-16(20)14(18)9-15(13)19/h4-10H,3H2,1-2H3
InChIKeyARFVPHCQXUZDJP-UHFFFAOYSA-N
MW308.76 g/mol
LogP5.36
Rot. Bonds4

About (4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone

(4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone (PubChem CID 82772598) has the molecular formula C17H15ClF2O and a molecular weight of 308.76 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone
PubChem CID82772598
Molecular FormulaC17H15ClF2O
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Name(4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone
SMILESCCC(C)c1ccc(C(=O)c2cc(F)c(Cl)cc2F)cc1
InChIInChI=1S/C17H15ClF2O/c1-3-10(2)11-4-6-12(7-5-11)17(21)13-8-16(20)14(18)9-15(13)19/h4-10H,3H2,1-2H3
InChIKeyARFVPHCQXUZDJP-UHFFFAOYSA-N
XLogP5.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.76
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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-chloro-2,5-difluorophenyl)-(4-propan-2-yloxyphenyl)methanone
CID 82772715
(3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone
CID 107949643
4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586554
(3-bromo-4-ethoxyphenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 104656857
(4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanol
CID 82879198
(4-amino-3-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 82773780
(4-butan-2-ylphenyl)-[4-(methylamino)phenyl]methanone
CID 116917421
5-butan-2-yl-2-chlorobenzamide
CID 129129656
(3,4-dichlorophenyl)-(2,4,5-trifluorophenyl)methanone
CID 113254913
(4-butan-2-ylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337814

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone?
The IUPAC name of (4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone (CID 82772598) is (4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone.
What is the SMILES notation for (4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone?
The canonical SMILES for (4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone is CCC(C)c1ccc(C(=O)c2cc(F)c(Cl)cc2F)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone?
The InChIKey is ARFVPHCQXUZDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2O/c1-3-10(2)11-4-6-12(7-5-11)17(21)13-8-16(20)14(18)9-15(13)19/h4-10H,3H2,1-2H3.
What are the key properties of (4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone?
(4-butan-2-ylphenyl)-(4-chloro-2,5-difluorophenyl)methanone has a molecular weight of 308.76 g/mol, XLogP of 5.36, 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)-(4-chloro-2,5-difluorophenyl)methanone is sourced from PubChem (CID 82772598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).