3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile

C17H11ClF4N2O — CID 122461213

IUPAC3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile
SMILESN#CC1(c2ccc(F)cc2)CC(Oc2ccnc(Cl)c2C(F)(F)F)C1
InChIInChI=1S/C17H11ClF4N2O/c18-15-14(17(20,21)22)13(5-6-24-15)25-12-7-16(8-12,9-23)10-1-3-11(19)4-2-10/h1-6,12H,7-8H2
InChIKeyQRPQUDCRVQMQDX-UHFFFAOYSA-N
MW370.73 g/mol
LogP4.90
Rot. Bonds3

About 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile

3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile (PubChem CID 122461213) has the molecular formula C17H11ClF4N2O and a molecular weight of 370.73 g/mol. Its IUPAC name is 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile
PubChem CID122461213
Molecular FormulaC17H11ClF4N2O
Molecular Weight370.73 g/mol
Exact Mass370.05
IUPAC Name3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile
SMILESN#CC1(c2ccc(F)cc2)CC(Oc2ccnc(Cl)c2C(F)(F)F)C1
InChIInChI=1S/C17H11ClF4N2O/c18-15-14(17(20,21)22)13(5-6-24-15)25-12-7-16(8-12,9-23)10-1-3-11(19)4-2-10/h1-6,12H,7-8H2
InChIKeyQRPQUDCRVQMQDX-UHFFFAOYSA-N
XLogP4.90
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.73
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[[1-[3-cyano-3-(4-fluorophenyl)cyclobutyl]-2-methylpropan-2-yl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile
CID 68985806
1-(4-fluorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile
CID 65016673
2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine
CID 122461203
3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile
CID 65017310
2-(4-fluorophenyl)spiro[3.3]heptane-2-carbonitrile
CID 65009696
1-[5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carbonitrile
CID 178142759
1-(4-fluorophenyl)-4-(5-fluoro-2-pyridinyl)-4-pyrimidin-2-yloxycyclohexane-1-carbonitrile
CID 59442651
3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile
CID 80524343
(3R)-3-(4-fluorophenyl)oxane-3-carbonitrile
CID 125450406
[2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane
CID 158300990
2-chloro-4-(trifluoromethoxy)pyridine-3-carbonyl chloride
CID 171029091
2,3-dichloro-4-(trifluoromethyl)pyridine
CID 15132714

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile (CID 122461213) is 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile is N#CC1(c2ccc(F)cc2)CC(Oc2ccnc(Cl)c2C(F)(F)F)C1.
What is the InChIKey of 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile?
The InChIKey is QRPQUDCRVQMQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N2O/c18-15-14(17(20,21)22)13(5-6-24-15)25-12-7-16(8-12,9-23)10-1-3-11(19)4-2-10/h1-6,12H,7-8H2.
What are the key properties of 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile?
3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile has a molecular weight of 370.73 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]oxy]-1-(4-fluorophenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 122461213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).