[3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

C14H12F6INO — CID 172647493

IUPAC[3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(C(F)(F)F)c(I)c1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H12F6INO/c15-13(16,17)9-2-1-5-22(7-9)12(23)8-3-4-10(11(21)6-8)14(18,19)20/h3-4,6,9H,1-2,5,7H2
InChIKeyNUILRLMTJHKOAS-UHFFFAOYSA-N
MW451.15 g/mol
LogP4.72
Rot. Bonds1

About [3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

[3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 172647493) has the molecular formula C14H12F6INO and a molecular weight of 451.15 g/mol. Its IUPAC name is [3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID172647493
Molecular FormulaC14H12F6INO
Molecular Weight451.15 g/mol
Exact Mass450.99
IUPAC Name[3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(C(F)(F)F)c(I)c1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H12F6INO/c15-13(16,17)9-2-1-5-22(7-9)12(23)8-3-4-10(11(21)6-8)14(18,19)20/h3-4,6,9H,1-2,5,7H2
InChIKeyNUILRLMTJHKOAS-UHFFFAOYSA-N
XLogP4.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.15
LogP ≤ 54.72
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

(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61102754
(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103841477
(3-amino-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918239
pyridin-4-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 764830
pyridin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone chloride
CID 21235844
[4-(chloromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918116
(4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 170459096
[3-(dimethylamino)phenyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 94014765
(5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103602631
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46674111
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 41440360
(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46530769

Frequently Asked Questions

What is the IUPAC name of [3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 172647493) is [3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is O=C(c1ccc(C(F)(F)F)c(I)c1)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of [3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is NUILRLMTJHKOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6INO/c15-13(16,17)9-2-1-5-22(7-9)12(23)8-3-4-10(11(21)6-8)14(18,19)20/h3-4,6,9H,1-2,5,7H2.
What are the key properties of [3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
[3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 451.15 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 172647493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).