1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine

C25H28F3NO2 — CID 157099128

IUPAC1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine
SMILESC=C(C)C[C@@H](C)c1ccc(OC2CN(c3ccc(OCC4CC4(F)F)cc3F)C2)cc1
InChIInChI=1S/C25H28F3NO2/c1-16(2)10-17(3)18-4-6-20(7-5-18)31-22-13-29(14-22)24-9-8-21(11-23(24)26)30-15-19-12-25(19,27)28/h4-9,11,17,19,22H,1,10,12-15H2,2-3H3/t17-,19?/m1/s1
InChIKeyAFOHKNRCUNXYFY-DUSLRRAJSA-N
MW431.50 g/mol
LogP6.20
Rot. Bonds9

About 1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine

1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine (PubChem CID 157099128) has the molecular formula C25H28F3NO2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine.

Molecular Properties

Compound Name1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine
PubChem CID157099128
Molecular FormulaC25H28F3NO2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine
SMILESC=C(C)C[C@@H](C)c1ccc(OC2CN(c3ccc(OCC4CC4(F)F)cc3F)C2)cc1
InChIInChI=1S/C25H28F3NO2/c1-16(2)10-17(3)18-4-6-20(7-5-18)31-22-13-29(14-22)24-9-8-21(11-23(24)26)30-15-19-12-25(19,27)28/h4-9,11,17,19,22H,1,10,12-15H2,2-3H3/t17-,19?/m1/s1
InChIKeyAFOHKNRCUNXYFY-DUSLRRAJSA-N
XLogP6.20
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine?
The IUPAC name of 1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine (CID 157099128) is 1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine.
What is the SMILES notation for 1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine?
The canonical SMILES for 1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine is C=C(C)C[C@@H](C)c1ccc(OC2CN(c3ccc(OCC4CC4(F)F)cc3F)C2)cc1.
What is the InChIKey of 1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine?
The InChIKey is AFOHKNRCUNXYFY-DUSLRRAJSA-N. The full InChI is InChI=1S/C25H28F3NO2/c1-16(2)10-17(3)18-4-6-20(7-5-18)31-22-13-29(14-22)24-9-8-21(11-23(24)26)30-15-19-12-25(19,27)28/h4-9,11,17,19,22H,1,10,12-15H2,2-3H3/t17-,19?/m1/s1.
What are the key properties of 1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine?
1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine has a molecular weight of 431.50 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]azetidine is sourced from PubChem (CID 157099128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).