9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C14H19Cl2FN2 — CID 120843894

IUPAC9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.Fc1cc(Cl)ccc1CN1C2CCNCC1CC2
InChIInChI=1S/C14H18ClFN2.ClH/c15-11-2-1-10(14(16)7-11)9-18-12-3-4-13(18)8-17-6-5-12;/h1-2,7,12-13,17H,3-6,8-9H2;1H
InChIKeySGLGVUIKJSWJMK-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.23
Rot. Bonds2

About 9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120843894) has the molecular formula C14H19Cl2FN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120843894
Molecular FormulaC14H19Cl2FN2
Molecular Weight305.22 g/mol
Exact Mass304.09
IUPAC Name9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.Fc1cc(Cl)ccc1CN1C2CCNCC1CC2
InChIInChI=1S/C14H18ClFN2.ClH/c15-11-2-1-10(14(16)7-11)9-18-12-3-4-13(18)8-17-6-5-12;/h1-2,7,12-13,17H,3-6,8-9H2;1H
InChIKeySGLGVUIKJSWJMK-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.23
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
9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 120966791
(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane
CID 51893403
(1R,6R)-10-benzyl-3,10-diazabicyclo[4.3.1]decane
CID 98049755
9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120843930
8-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 58946811
3-(4-chloro-2-fluorophenyl)pyrrolidine;hydrochloride
CID 169498278
2-(4-chloro-2-fluorophenyl)-1-piperidin-4-ylethanone
CID 114863179
9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120843988
6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-piperidin-4-yloxypyridine
CID 163253568
N-[(4-chloro-2-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 114851223
(1R,6R)-9-[(4-propoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 98295740

Frequently Asked Questions

What is the IUPAC name of 9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120843894) is 9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.Fc1cc(Cl)ccc1CN1C2CCNCC1CC2.
What is the InChIKey of 9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is SGLGVUIKJSWJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2.ClH/c15-11-2-1-10(14(16)7-11)9-18-12-3-4-13(18)8-17-6-5-12;/h1-2,7,12-13,17H,3-6,8-9H2;1H.
What are the key properties of 9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 305.22 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120843894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).