(1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine

C46H41F5N2O — CID 161202940

IUPAC(1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine
SMILESFc1ccc(F)c(C(F)C2CN(C(c3ccccc3)c3ccccc3)C2)c1.OC(c1cc(F)ccc1F)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H20F3N.C23H21F2NO/c24-19-11-12-21(25)20(13-19)22(26)18-14-27(15-18)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17;24-19-11-12-21(25)20(13-19)23(27)18-14-26(15-18)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,18,22-23H,14-15H2;1-13,18,22-23,27H,14-15H2
InChIKeyUVFLGCSQXCOHLK-UHFFFAOYSA-N
MW732.84 g/mol
LogP10.42
Rot. Bonds10

About (1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine

(1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine (PubChem CID 161202940) has the molecular formula C46H41F5N2O and a molecular weight of 732.84 g/mol. Its IUPAC name is (1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine.

Molecular Properties

Compound Name(1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine
PubChem CID161202940
Molecular FormulaC46H41F5N2O
Molecular Weight732.84 g/mol
Exact Mass732.31
IUPAC Name(1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine
SMILESFc1ccc(F)c(C(F)C2CN(C(c3ccccc3)c3ccccc3)C2)c1.OC(c1cc(F)ccc1F)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H20F3N.C23H21F2NO/c24-19-11-12-21(25)20(13-19)22(26)18-14-27(15-18)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17;24-19-11-12-21(25)20(13-19)23(27)18-14-26(15-18)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,18,22-23H,14-15H2;1-13,18,22-23,27H,14-15H2
InChIKeyUVFLGCSQXCOHLK-UHFFFAOYSA-N
XLogP10.42
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.84
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azetidin-3-yl-(2,5-difluorophenyl)methanol
CID 130510268
cycloheptyl-(2,5-difluorophenyl)methanol
CID 55091243
(R)-cycloheptyl-(2,5-difluorophenyl)methanol
CID 94502433
1-benzhydryl-3-[2-fluoro-1-(3-fluorophenyl)-2-methylpropyl]azetidine
CID 68794269
3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid
CID 122704836
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359
4-[(R)-(2,5-difluorophenyl)-fluoromethyl]piperidine;hydrochloride
CID 90039406
(2,5-difluorophenyl)-(2,3-dihydro-1-benzofuran-2-yl)methanol
CID 61100439
(1S)-1-(2,5-difluorophenyl)-2-[(3S)-3-phenylpyrrolidin-1-yl]ethanol
CID 100851245
1-(2,5-difluorophenyl)-2-phenylethanol
CID 61101479
tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
[(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid
CID 67315370

Frequently Asked Questions

What is the IUPAC name of (1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine?
The IUPAC name of (1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine (CID 161202940) is (1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine.
What is the SMILES notation for (1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine?
The canonical SMILES for (1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine is Fc1ccc(F)c(C(F)C2CN(C(c3ccccc3)c3ccccc3)C2)c1.OC(c1cc(F)ccc1F)C1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine?
The InChIKey is UVFLGCSQXCOHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N.C23H21F2NO/c24-19-11-12-21(25)20(13-19)22(26)18-14-27(15-18)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17;24-19-11-12-21(25)20(13-19)23(27)18-14-26(15-18)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,18,22-23H,14-15H2;1-13,18,22-23,27H,14-15H2.
What are the key properties of (1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine?
(1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine has a molecular weight of 732.84 g/mol, XLogP of 10.42, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine is sourced from PubChem (CID 161202940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).