(5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

C13H12BrF3INO — CID 103602631

IUPAC(5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1I)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H12BrF3INO/c14-9-3-4-11(18)10(6-9)12(20)19-5-1-2-8(7-19)13(15,16)17/h3-4,6,8H,1-2,5,7H2
InChIKeyFHDXWBOGYZNVHQ-UHFFFAOYSA-N
MW462.05 g/mol
LogP4.47
Rot. Bonds1

About (5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

(5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 103602631) has the molecular formula C13H12BrF3INO and a molecular weight of 462.05 g/mol. Its IUPAC name is (5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID103602631
Molecular FormulaC13H12BrF3INO
Molecular Weight462.05 g/mol
Exact Mass460.91
IUPAC Name(5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1I)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H12BrF3INO/c14-9-3-4-11(18)10(6-9)12(20)19-5-1-2-8(7-19)13(15,16)17/h3-4,6,8H,1-2,5,7H2
InChIKeyFHDXWBOGYZNVHQ-UHFFFAOYSA-N
XLogP4.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.05
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-methoxyphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 78987895
(6-bromo-1H-indol-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 172654886
(5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029701
[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103807105
[3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 172647493
(2,4-dichlorophenyl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 7064237
(5-chloro-2-hydroxyphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 31640799
(2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 63110249
(5-amino-2-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61101822
(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103841477
(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone
CID 113265244
(5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769373

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 103602631) is (5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is O=C(c1cc(Br)ccc1I)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of (5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is FHDXWBOGYZNVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3INO/c14-9-3-4-11(18)10(6-9)12(20)19-5-1-2-8(7-19)13(15,16)17/h3-4,6,8H,1-2,5,7H2.
What are the key properties of (5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
(5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 462.05 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 103602631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).