(4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C14H15ClF2N2O — CID 82771946

IUPAC(4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESO=C(c1cc(F)c(Cl)cc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H15ClF2N2O/c15-11-6-12(16)10(5-13(11)17)14(20)19-4-3-8-1-2-9(7-19)18-8/h5-6,8-9,18H,1-4,7H2
InChIKeyOTXWLSSLTXXZTB-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.58
Rot. Bonds1

About (4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

(4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 82771946) has the molecular formula C14H15ClF2N2O and a molecular weight of 300.74 g/mol. Its IUPAC name is (4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID82771946
Molecular FormulaC14H15ClF2N2O
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Name(4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESO=C(c1cc(F)c(Cl)cc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H15ClF2N2O/c15-11-6-12(16)10(5-13(11)17)14(20)19-4-3-8-1-2-9(7-19)18-8/h5-6,8-9,18H,1-4,7H2
InChIKeyOTXWLSSLTXXZTB-UHFFFAOYSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482496
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 119635399
(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638995
[4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638856
(4-chloro-2,5-difluorophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82772050
(2-chloro-5-hydroxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 106502690
(4-chloro-2,5-difluorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 82772196
(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638411
(2-chloro-6-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638999
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119634833
(4-chloro-2,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 82772045

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 82771946) is (4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is O=C(c1cc(F)c(Cl)cc1F)N1CCC2CCC(C1)N2.
What is the InChIKey of (4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is OTXWLSSLTXXZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N2O/c15-11-6-12(16)10(5-13(11)17)14(20)19-4-3-8-1-2-9(7-19)18-8/h5-6,8-9,18H,1-4,7H2.
What are the key properties of (4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 300.74 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 82771946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).