1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride

C18H18ClF4NO2S — CID 11654750

IUPAC1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride
SMILESCl.O=S(=O)(c1ccc(F)cc1)C(F)C1CN(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C18H17F4NO2S.ClH/c19-14-3-5-16(6-4-14)26(24,25)18(22)13-10-23(11-13)8-7-12-1-2-15(20)9-17(12)21;/h1-6,9,13,18H,7-8,10-11H2;1H
InChIKeyKRUHXQXOLPWZBZ-UHFFFAOYSA-N
MW423.86 g/mol
LogP3.77
Rot. Bonds6

About 1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride

1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride (PubChem CID 11654750) has the molecular formula C18H18ClF4NO2S and a molecular weight of 423.86 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride
PubChem CID11654750
Molecular FormulaC18H18ClF4NO2S
Molecular Weight423.86 g/mol
Exact Mass423.07
IUPAC Name1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride
SMILESCl.O=S(=O)(c1ccc(F)cc1)C(F)C1CN(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C18H17F4NO2S.ClH/c19-14-3-5-16(6-4-14)26(24,25)18(22)13-10-23(11-13)8-7-12-1-2-15(20)9-17(12)21;/h1-6,9,13,18H,7-8,10-11H2;1H
InChIKeyKRUHXQXOLPWZBZ-UHFFFAOYSA-N
XLogP3.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,4-difluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonylpiperidine;hydrochloride
CID 141037006
4-(4-chlorophenyl)sulfonyl-1-[2-(2,4-difluorophenyl)ethyl]piperidine
CID 11825520
3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine
CID 174523011
1-(3-bromo-3-cyclopropylpropyl)-2,4-difluorobenzene
CID 63358358
2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride
CID 141037088
3-fluoro-3-(4-fluorophenyl)sulfonylpropan-1-amine
CID 115040676
2,4-difluoro-1-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 64717962
1-[2-(2,5-difluorophenyl)ethyl]azetidin-3-amine
CID 171785009
1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine
CID 23499475
1-cyclopentyl-3-(2,4-difluorophenyl)-N-methylpropan-1-amine
CID 113390146
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 46052093
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride?
The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride (CID 11654750) is 1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride is Cl.O=S(=O)(c1ccc(F)cc1)C(F)C1CN(CCc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride?
The InChIKey is KRUHXQXOLPWZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NO2S.ClH/c19-14-3-5-16(6-4-14)26(24,25)18(22)13-10-23(11-13)8-7-12-1-2-15(20)9-17(12)21;/h1-6,9,13,18H,7-8,10-11H2;1H.
What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride?
1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride has a molecular weight of 423.86 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride is sourced from PubChem (CID 11654750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).