2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine

C17H14ClF4NO2 — CID 122461203

IUPAC2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine
SMILESCOc1cccc(F)c1[C@H]1C[C@@H]1COc1ccnc(Cl)c1C(F)(F)F
InChIInChI=1S/C17H14ClF4NO2/c1-24-12-4-2-3-11(19)14(12)10-7-9(10)8-25-13-5-6-23-16(18)15(13)17(20,21)22/h2-6,9-10H,7-8H2,1H3/t9-,10+/m1/s1
InChIKeyBQFDKSHLTOWJGM-ZJUUUORDSA-N
MW375.75 g/mol
LogP5.08
Rot. Bonds5

About 2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine

2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine (PubChem CID 122461203) has the molecular formula C17H14ClF4NO2 and a molecular weight of 375.75 g/mol. Its IUPAC name is 2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine
PubChem CID122461203
Molecular FormulaC17H14ClF4NO2
Molecular Weight375.75 g/mol
Exact Mass375.06
IUPAC Name2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine
SMILESCOc1cccc(F)c1[C@H]1C[C@@H]1COc1ccnc(Cl)c1C(F)(F)F
InChIInChI=1S/C17H14ClF4NO2/c1-24-12-4-2-3-11(19)14(12)10-7-9(10)8-25-13-5-6-23-16(18)15(13)17(20,21)22/h2-6,9-10H,7-8H2,1H3/t9-,10+/m1/s1
InChIKeyBQFDKSHLTOWJGM-ZJUUUORDSA-N
XLogP5.08
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.75
LogP ≤ 55.08
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine (CID 122461203) is 2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine is COc1cccc(F)c1[C@H]1C[C@@H]1COc1ccnc(Cl)c1C(F)(F)F.
What is the InChIKey of 2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine?
The InChIKey is BQFDKSHLTOWJGM-ZJUUUORDSA-N. The full InChI is InChI=1S/C17H14ClF4NO2/c1-24-12-4-2-3-11(19)14(12)10-7-9(10)8-25-13-5-6-23-16(18)15(13)17(20,21)22/h2-6,9-10H,7-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of 2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine?
2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine has a molecular weight of 375.75 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1S,2S)-2-(2-fluoro-6-methoxyphenyl)cyclopropyl]methoxy]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 122461203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).