1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one

C9H7ClF3NO — CID 103443231

IUPAC1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1ncccc1Cl
InChIInChI=1S/C9H7ClF3NO/c10-6-2-1-5-14-8(6)7(15)3-4-9(11,12)13/h1-2,5H,3-4H2
InChIKeyROWPHUBEVIRTAT-UHFFFAOYSA-N
MW237.61 g/mol
LogP3.26
Rot. Bonds3

About 1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one

1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one (PubChem CID 103443231) has the molecular formula C9H7ClF3NO and a molecular weight of 237.61 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one
PubChem CID103443231
Molecular FormulaC9H7ClF3NO
Molecular Weight237.61 g/mol
Exact Mass237.02
IUPAC Name1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1ncccc1Cl
InChIInChI=1S/C9H7ClF3NO/c10-6-2-1-5-14-8(6)7(15)3-4-9(11,12)13/h1-2,5H,3-4H2
InChIKeyROWPHUBEVIRTAT-UHFFFAOYSA-N
XLogP3.26
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.61
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
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1-(3-chloro-2-pyridinyl)propan-1-one
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1-(3-chloro-2-pyridinyl)-4-(3-fluorophenyl)butane-1,4-dione
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1-(3-ethyl-2-pyridinyl)-5,5,5-trifluoropentan-1-one
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3-chloropyridine-2-carbonyl chloride
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3-chloro-N-(2,2,3,3,3-pentafluoropropyl)pyridine-2-carboxamide
CID 175833498
1-(2,6-dichlorophenyl)-5,5,5-trifluoropentan-2-one
CID 64567976
2-(2-amino-3-pyridinyl)-1-(3-chloro-2-pyridinyl)ethanone
CID 103443047
(2-chlorophenyl)-(3-chloro-2-pyridinyl)methanone
CID 103443193
3-chloro-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 118113315
1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione
CID 90371116
diazanium;3-chloropyridine-2-carboxylate;ethanolate
CID 141333472

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one (CID 103443231) is 1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one?
The InChIKey is ROWPHUBEVIRTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO/c10-6-2-1-5-14-8(6)7(15)3-4-9(11,12)13/h1-2,5H,3-4H2.
What are the key properties of 1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one?
1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one has a molecular weight of 237.61 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 103443231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).