2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide

C13H13ClF2N2O — CID 68855710

IUPAC2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
SMILESO=C(CCl)NC1C2CN(c3ccc(F)cc3F)CC21
InChIInChI=1S/C13H13ClF2N2O/c14-4-12(19)17-13-8-5-18(6-9(8)13)11-2-1-7(15)3-10(11)16/h1-3,8-9,13H,4-6H2,(H,17,19)
InChIKeyDYCWBSMUSKQWMR-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.75
Rot. Bonds3

About 2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide

2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide (PubChem CID 68855710) has the molecular formula C13H13ClF2N2O and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
PubChem CID68855710
Molecular FormulaC13H13ClF2N2O
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
SMILESO=C(CCl)NC1C2CN(c3ccc(F)cc3F)CC21
InChIInChI=1S/C13H13ClF2N2O/c14-4-12(19)17-13-8-5-18(6-9(8)13)11-2-1-7(15)3-10(11)16/h1-3,8-9,13H,4-6H2,(H,17,19)
InChIKeyDYCWBSMUSKQWMR-UHFFFAOYSA-N
XLogP1.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 68856437
2-(6,7-difluorobenzimidazol-1-yl)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 25195472
tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
CID 69001434
3-(bromomethyl)-1-(2,4-difluorophenyl)azetidine
CID 171417189
1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea
CID 69049216
2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide
CID 96582200
1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea
CID 69003227
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-hydroxy-3-methylbenzamide
CID 86896565
1-(2,4-difluorophenyl)piperidin-4-ol
CID 10584688
[6-tert-butyl-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
CID 69001435
N-[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[methyl(propan-2-yl)amino]acetamide
CID 95348554
5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 124682768

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide (CID 68855710) is 2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide is O=C(CCl)NC1C2CN(c3ccc(F)cc3F)CC21.
What is the InChIKey of 2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The InChIKey is DYCWBSMUSKQWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O/c14-4-12(19)17-13-8-5-18(6-9(8)13)11-2-1-7(15)3-10(11)16/h1-3,8-9,13H,4-6H2,(H,17,19).
What are the key properties of 2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide has a molecular weight of 286.71 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide is sourced from PubChem (CID 68855710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).