N-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide

C13H16BrFN2O — CID 114020422

IUPACN-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide
SMILESN[C@@H]1CCCC[C@H]1NC(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H16BrFN2O/c14-9-5-3-4-8(12(9)15)13(18)17-11-7-2-1-6-10(11)16/h3-5,10-11H,1-2,6-7,16H2,(H,17,18)/t10-,11-/m1/s1
InChIKeyYVNGESJUSGIABS-GHMZBOCLSA-N
MW315.19 g/mol
LogP2.59
Rot. Bonds2

About N-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide

N-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide (PubChem CID 114020422) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is N-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide
PubChem CID114020422
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC NameN-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide
SMILESN[C@@H]1CCCC[C@H]1NC(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H16BrFN2O/c14-9-5-3-4-8(12(9)15)13(18)17-11-7-2-1-6-10(11)16/h3-5,10-11H,1-2,6-7,16H2,(H,17,18)/t10-,11-/m1/s1
InChIKeyYVNGESJUSGIABS-GHMZBOCLSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide?
The IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide (CID 114020422) is N-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide.
What is the SMILES notation for N-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide?
The canonical SMILES for N-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide is N[C@@H]1CCCC[C@H]1NC(=O)c1cccc(Br)c1F.
What is the InChIKey of N-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide?
The InChIKey is YVNGESJUSGIABS-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c14-9-5-3-4-8(12(9)15)13(18)17-11-7-2-1-6-10(11)16/h3-5,10-11H,1-2,6-7,16H2,(H,17,18)/t10-,11-/m1/s1.
What are the key properties of N-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide?
N-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide has a molecular weight of 315.19 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide is sourced from PubChem (CID 114020422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).