1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate

C14H17ClF3NO2 — CID 19097080

IUPAC1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate
SMILESCCCCCCC(OC(=O)c1cccnc1Cl)C(F)(F)F
InChIInChI=1S/C14H17ClF3NO2/c1-2-3-4-5-8-11(14(16,17)18)21-13(20)10-7-6-9-19-12(10)15/h6-7,9,11H,2-5,8H2,1H3
InChIKeyNNXJSVDRVUEBFD-UHFFFAOYSA-N
MW323.74 g/mol
LogP4.79
Rot. Bonds7

About 1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate

1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate (PubChem CID 19097080) has the molecular formula C14H17ClF3NO2 and a molecular weight of 323.74 g/mol. Its IUPAC name is 1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate
PubChem CID19097080
Molecular FormulaC14H17ClF3NO2
Molecular Weight323.74 g/mol
Exact Mass323.09
IUPAC Name1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate
SMILESCCCCCCC(OC(=O)c1cccnc1Cl)C(F)(F)F
InChIInChI=1S/C14H17ClF3NO2/c1-2-3-4-5-8-11(14(16,17)18)21-13(20)10-7-6-9-19-12(10)15/h6-7,9,11H,2-5,8H2,1H3
InChIKeyNNXJSVDRVUEBFD-UHFFFAOYSA-N
XLogP4.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
CID 54127613
butyl 2-chloropyridine-3-carboxylate
CID 11310412
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one
CID 91608208
[(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate
CID 170080534
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate
CID 139806896
pentadecan-6-yl 2-chlorobenzoate
CID 531611
[(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate
CID 170080585

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate?
The IUPAC name of 1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate (CID 19097080) is 1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for 1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate?
The canonical SMILES for 1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate is CCCCCCC(OC(=O)c1cccnc1Cl)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate?
The InChIKey is NNXJSVDRVUEBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3NO2/c1-2-3-4-5-8-11(14(16,17)18)21-13(20)10-7-6-9-19-12(10)15/h6-7,9,11H,2-5,8H2,1H3.
What are the key properties of 1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate?
1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate has a molecular weight of 323.74 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctan-2-yl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 19097080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).