(1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one

C17H14Br2Cl2O — CID 174623218

IUPAC(1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one
SMILESO=C(C[C@H](Br)c1ccc(Cl)cc1)C[C@H](Br)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Br2Cl2O/c18-16(11-1-5-13(20)6-2-11)9-15(22)10-17(19)12-3-7-14(21)8-4-12/h1-8,16-17H,9-10H2/t16-,17-/m0/s1
InChIKeyZITMFEJSYLRUHV-IRXDYDNUSA-N
MW465.01 g/mol
LogP6.91
Rot. Bonds6

About (1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one

(1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one (PubChem CID 174623218) has the molecular formula C17H14Br2Cl2O and a molecular weight of 465.01 g/mol. Its IUPAC name is (1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one.

Molecular Properties

Compound Name(1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one
PubChem CID174623218
Molecular FormulaC17H14Br2Cl2O
Molecular Weight465.01 g/mol
Exact Mass461.88
IUPAC Name(1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one
SMILESO=C(C[C@H](Br)c1ccc(Cl)cc1)C[C@H](Br)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Br2Cl2O/c18-16(11-1-5-13(20)6-2-11)9-15(22)10-17(19)12-3-7-14(21)8-4-12/h1-8,16-17H,9-10H2/t16-,17-/m0/s1
InChIKeyZITMFEJSYLRUHV-IRXDYDNUSA-N
XLogP6.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.01
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-4-(4-chlorophenyl)butan-2-one
CID 69177509
1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene
CID 99639334
1-chloro-4-(dibromomethyl)benzene
CID 3017302
1-(1-bromo-2-cyclopropylethyl)-4-chlorobenzene
CID 63437413
(3S)-3-amino-3-(4-chlorophenyl)propanamide
CID 29060060
3,4-dibromo-4-(4-chlorophenyl)butan-2-one
CID 3755690
[bromo-(4-chlorophenyl)methyl]phosphonic acid
CID 19909702
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
1,5-bis(4-chlorophenyl)-1,5-bis(4-chloro-2-pyridinyl)pentan-3-one
CID 175279063
3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
2-bromo-2-(4-chlorophenyl)acetaldehyde
CID 54154255
1,3-dichloro-1,3-bis(4-chlorophenyl)propan-2-one
CID 151410924

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one?
The IUPAC name of (1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one (CID 174623218) is (1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one.
What is the SMILES notation for (1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one?
The canonical SMILES for (1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one is O=C(C[C@H](Br)c1ccc(Cl)cc1)C[C@H](Br)c1ccc(Cl)cc1.
What is the InChIKey of (1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one?
The InChIKey is ZITMFEJSYLRUHV-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H14Br2Cl2O/c18-16(11-1-5-13(20)6-2-11)9-15(22)10-17(19)12-3-7-14(21)8-4-12/h1-8,16-17H,9-10H2/t16-,17-/m0/s1.
What are the key properties of (1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one?
(1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one has a molecular weight of 465.01 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one is sourced from PubChem (CID 174623218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).