(4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone

C13H11F5INO — CID 171921571

IUPAC(4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(I)cc1C(F)(F)F)N1CCC(F)(F)CC1
InChIInChI=1S/C13H11F5INO/c14-12(15)3-5-20(6-4-12)11(21)9-2-1-8(19)7-10(9)13(16,17)18/h1-2,7H,3-6H2
InChIKeyXWXDLCMBNVNVKC-UHFFFAOYSA-N
MW419.13 g/mol
LogP4.18
Rot. Bonds1

About (4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone

(4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone (PubChem CID 171921571) has the molecular formula C13H11F5INO and a molecular weight of 419.13 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone
PubChem CID171921571
Molecular FormulaC13H11F5INO
Molecular Weight419.13 g/mol
Exact Mass418.98
IUPAC Name(4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(I)cc1C(F)(F)F)N1CCC(F)(F)CC1
InChIInChI=1S/C13H11F5INO/c14-12(15)3-5-20(6-4-12)11(21)9-2-1-8(19)7-10(9)13(16,17)18/h1-2,7H,3-6H2
InChIKeyXWXDLCMBNVNVKC-UHFFFAOYSA-N
XLogP4.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.13
LogP ≤ 54.18
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

(4,4-difluoropiperidin-1-yl)-(2-fluoro-5-iodophenyl)methanone
CID 58290718
[4-bromo-2-(trifluoromethyl)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 107332906
[4-bromo-2-(trifluoromethyl)phenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103925332
(4-hydroxy-4-methylpiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 80707552
(4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 169494840
1-[4-iodo-2-(trifluoromethyl)phenyl]propan-1-one
CID 118849922
(4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 172647598
N-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]acetamide
CID 139993358
(5-amino-2-chlorophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 142611641
(3,3-difluoroazetidin-1-yl)-(2-fluoro-5-iodophenyl)methanone
CID 58290528
1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 136549485
(2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 166594144

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone (CID 171921571) is (4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(I)cc1C(F)(F)F)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is XWXDLCMBNVNVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5INO/c14-12(15)3-5-20(6-4-12)11(21)9-2-1-8(19)7-10(9)13(16,17)18/h1-2,7H,3-6H2.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone?
(4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 419.13 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 171921571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).