1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol

C18H25F2NO — CID 155821259

IUPAC1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CN2CC(Cc3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C18H25F2NO/c1-13-4-6-18(22,7-5-13)12-21-10-15(11-21)8-14-2-3-16(19)17(20)9-14/h2-3,9,13,15,22H,4-8,10-12H2,1H3
InChIKeyDDBOLSRJKMFRCB-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.38
Rot. Bonds4

About 1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol

1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol (PubChem CID 155821259) has the molecular formula C18H25F2NO and a molecular weight of 309.40 g/mol. Its IUPAC name is 1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol
PubChem CID155821259
Molecular FormulaC18H25F2NO
Molecular Weight309.40 g/mol
Exact Mass309.19
IUPAC Name1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CN2CC(Cc3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C18H25F2NO/c1-13-4-6-18(22,7-5-13)12-21-10-15(11-21)8-14-2-3-16(19)17(20)9-14/h2-3,9,13,15,22H,4-8,10-12H2,1H3
InChIKeyDDBOLSRJKMFRCB-UHFFFAOYSA-N
XLogP3.38
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol (CID 155821259) is 1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CN2CC(Cc3ccc(F)c(F)c3)C2)CC1.
What is the InChIKey of 1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol?
The InChIKey is DDBOLSRJKMFRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO/c1-13-4-6-18(22,7-5-13)12-21-10-15(11-21)8-14-2-3-16(19)17(20)9-14/h2-3,9,13,15,22H,4-8,10-12H2,1H3.
What are the key properties of 1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol?
1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol has a molecular weight of 309.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 155821259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).