N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid

C14H17ClF4N2O4 — CID 166427986

IUPACN-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid
SMILESCCCCOc1ncccc1CNC(=O)C(F)Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16ClFN2O2.C2HF3O2/c1-2-3-7-18-12-9(5-4-6-15-12)8-16-11(17)10(13)14;3-2(4,5)1(6)7/h4-6,10H,2-3,7-8H2,1H3,(H,16,17);(H,6,7)
InChIKeyMLDPOXDDQPDNDR-UHFFFAOYSA-N
MW388.75 g/mol
LogP3.04
Rot. Bonds7

About N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid

N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid (PubChem CID 166427986) has the molecular formula C14H17ClF4N2O4 and a molecular weight of 388.75 g/mol. Its IUPAC name is N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid
PubChem CID166427986
Molecular FormulaC14H17ClF4N2O4
Molecular Weight388.75 g/mol
Exact Mass388.08
IUPAC NameN-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid
SMILESCCCCOc1ncccc1CNC(=O)C(F)Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16ClFN2O2.C2HF3O2/c1-2-3-7-18-12-9(5-4-6-15-12)8-16-11(17)10(13)14;3-2(4,5)1(6)7/h4-6,10H,2-3,7-8H2,1H3,(H,16,17);(H,6,7)
InChIKeyMLDPOXDDQPDNDR-UHFFFAOYSA-N
XLogP3.04
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.75
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2-butoxy-3-pyridinyl)methyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 126829299
2-chloro-2-fluoro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]acetamide
CID 167961837
N-[(2-butoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 52760208
N-[(2-butoxy-3-pyridinyl)methyl]but-2-enamide
CID 126809112
(2R)-2-butoxy-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 94795522
(2S)-2-butoxy-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 94795520
3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 122030752
1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836
N-methyl-1-(2-pentoxy-3-pyridinyl)methanamine
CID 62292620
tert-butyl N-[3-[[N-[(2-butoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886374
1-(3-butoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111239399
2,2,2-trifluoroethyl N-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]carbamate
CID 166187966

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid (CID 166427986) is N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid is CCCCOc1ncccc1CNC(=O)C(F)Cl.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MLDPOXDDQPDNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2.C2HF3O2/c1-2-3-7-18-12-9(5-4-6-15-12)8-16-11(17)10(13)14;3-2(4,5)1(6)7/h4-6,10H,2-3,7-8H2,1H3,(H,16,17);(H,6,7).
What are the key properties of N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 388.75 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166427986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).