(4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone

C14H13F5INO2 — CID 172647598

IUPAC(4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)c(I)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C14H13F5INO2/c15-13(16)3-5-21(6-4-13)12(22)9-1-2-11(10(20)7-9)23-8-14(17,18)19/h1-2,7H,3-6,8H2
InChIKeyZBFKSPGAUIKINF-UHFFFAOYSA-N
MW449.16 g/mol
LogP4.10
Rot. Bonds3

About (4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone

(4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 172647598) has the molecular formula C14H13F5INO2 and a molecular weight of 449.16 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone
PubChem CID172647598
Molecular FormulaC14H13F5INO2
Molecular Weight449.16 g/mol
Exact Mass448.99
IUPAC Name(4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)c(I)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C14H13F5INO2/c15-13(16)3-5-21(6-4-13)12(22)9-1-2-11(10(20)7-9)23-8-14(17,18)19/h1-2,7H,3-6,8H2
InChIKeyZBFKSPGAUIKINF-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.16
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 172647602
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 171933210
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 171933209
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-piperidin-1-ylmethanone
CID 171933212
(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 172647558
1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one
CID 172887761
(2-tert-butyl-4-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 155245200
(4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone
CID 171921571
(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84582397
CID 88874654
CID 88874654
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 131702366
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 172647598) is (4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone is O=C(c1ccc(OCC(F)(F)F)c(I)c1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The InChIKey is ZBFKSPGAUIKINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5INO2/c15-13(16)3-5-21(6-4-13)12(22)9-1-2-11(10(20)7-9)23-8-14(17,18)19/h1-2,7H,3-6,8H2.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone?
(4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 449.16 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 172647598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).