9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane

C14H18F2N2 — CID 120966791

IUPAC9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESFc1cccc(F)c1CN1C2CCNCC1CC2
InChIInChI=1S/C14H18F2N2/c15-13-2-1-3-14(16)12(13)9-18-10-4-5-11(18)8-17-7-6-10/h1-3,10-11,17H,4-9H2
InChIKeyZMDLQPDGQRQBOK-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.29
Rot. Bonds2

About 9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane

9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120966791) has the molecular formula C14H18F2N2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120966791
Molecular FormulaC14H18F2N2
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESFc1cccc(F)c1CN1C2CCNCC1CC2
InChIInChI=1S/C14H18F2N2/c15-13-2-1-3-14(16)12(13)9-18-10-4-5-11(18)8-17-7-6-10/h1-3,10-11,17H,4-9H2
InChIKeyZMDLQPDGQRQBOK-UHFFFAOYSA-N
XLogP2.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120966790
(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane
CID 51893403
9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120843894
(1R,6R)-10-benzyl-3,10-diazabicyclo[4.3.1]decane
CID 98049755
8-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 58946811
(3S)-3-[(2,6-difluorophenyl)methoxymethyl]pyrrolidine
CID 86321771
1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride
CID 154900689
(1R,6R)-9-[(4-propoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 98295740
9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120843930
(1R,6S)-9-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 133117917
(5R)-8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 66807176
9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120843988

Frequently Asked Questions

What is the IUPAC name of 9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane (CID 120966791) is 9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane is Fc1cccc(F)c1CN1C2CCNCC1CC2.
What is the InChIKey of 9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is ZMDLQPDGQRQBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2/c15-13-2-1-3-14(16)12(13)9-18-10-4-5-11(18)8-17-7-6-10/h1-3,10-11,17H,4-9H2.
What are the key properties of 9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 252.31 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120966791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).