(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane

C22H30ClF4NO — CID 143474921

IUPAC(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane
SMILESCC.CC.CC(C)(C)C.O=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C13H6ClF4NO.C5H12.2C2H6/c14-9-1-2-11(19-6-9)12(20)7-3-8(13(16,17)18)5-10(15)4-7;1-5(2,3)4;2*1-2/h1-6H;1-4H3;2*1-2H3
InChIKeyRTNCZWYPYYAMJX-UHFFFAOYSA-N
MW435.93 g/mol
LogP8.23
Rot. Bonds2

About (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane

(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane (PubChem CID 143474921) has the molecular formula C22H30ClF4NO and a molecular weight of 435.93 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane
PubChem CID143474921
Molecular FormulaC22H30ClF4NO
Molecular Weight435.93 g/mol
Exact Mass435.20
IUPAC Name(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane
SMILESCC.CC.CC(C)(C)C.O=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C13H6ClF4NO.C5H12.2C2H6/c14-9-1-2-11(19-6-9)12(20)7-3-8(13(16,17)18)5-10(15)4-7;1-5(2,3)4;2*1-2/h1-6H;1-4H3;2*1-2H3
InChIKeyRTNCZWYPYYAMJX-UHFFFAOYSA-N
XLogP8.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane?
The IUPAC name of (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane (CID 143474921) is (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane.
What is the SMILES notation for (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane?
The canonical SMILES for (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane is CC.CC.CC(C)(C)C.O=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane?
The InChIKey is RTNCZWYPYYAMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF4NO.C5H12.2C2H6/c14-9-1-2-11(19-6-9)12(20)7-3-8(13(16,17)18)5-10(15)4-7;1-5(2,3)4;2*1-2/h1-6H;1-4H3;2*1-2H3.
What are the key properties of (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane?
(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane has a molecular weight of 435.93 g/mol, XLogP of 8.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane is sourced from PubChem (CID 143474921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).