1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine

C22H19BrFN — CID 71680315

IUPAC1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine
SMILESFC1(c2ccc(Br)cc2)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H19BrFN/c23-20-13-11-19(12-14-20)22(24)15-25(16-22)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15-16H2
InChIKeyHXSZEZZDGWUPCX-UHFFFAOYSA-N
MW396.30 g/mol
LogP5.72
Rot. Bonds4

About 1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine

1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine (PubChem CID 71680315) has the molecular formula C22H19BrFN and a molecular weight of 396.30 g/mol. Its IUPAC name is 1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine.

Molecular Properties

Compound Name1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine
PubChem CID71680315
Molecular FormulaC22H19BrFN
Molecular Weight396.30 g/mol
Exact Mass395.07
IUPAC Name1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine
SMILESFC1(c2ccc(Br)cc2)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H19BrFN/c23-20-13-11-19(12-14-20)22(24)15-25(16-22)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15-16H2
InChIKeyHXSZEZZDGWUPCX-UHFFFAOYSA-N
XLogP5.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.30
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-bromophenyl)-phenylmethyl]pyrrolidine
CID 53217465
1-(1-benzhydryl-3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine
CID 122504704
(5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 71679324
2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile
CID 156555263
3-fluoro-1-methyl-3-phenylazetidine
CID 126996744
5-benzhydryl-2-methyl-1-oxa-5-azaspiro[2.3]hexane
CID 167092209
1-benzhydryl-3-(sulfanylmethyl)azetidin-3-ol
CID 89059165
(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
CID 28746869
(1S,5S)-3-benzhydryl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
CID 6355846
2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
CID 68930763
[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46100068
1-bromo-4-[(4-bromophenyl)-phenylmethyl]benzene
CID 5083697

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine?
The IUPAC name of 1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine (CID 71680315) is 1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine.
What is the SMILES notation for 1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine?
The canonical SMILES for 1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine is FC1(c2ccc(Br)cc2)CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine?
The InChIKey is HXSZEZZDGWUPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN/c23-20-13-11-19(12-14-20)22(24)15-25(16-22)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15-16H2.
What are the key properties of 1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine?
1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine has a molecular weight of 396.30 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(4-bromophenyl)-3-fluoroazetidine is sourced from PubChem (CID 71680315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).