3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide

C13H16BrNO2 — CID 40546214

IUPAC3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO2/c14-10-5-3-4-9(8-10)13(17)15-11-6-1-2-7-12(11)16/h3-5,8,11-12,16H,1-2,6-7H2,(H,15,17)/t11-,12-/m0/s1
InChIKeyPLJJWTJPZDYKKF-RYUDHWBXSA-N
MW298.18 g/mol
LogP2.48
Rot. Bonds2

About 3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide

3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide (PubChem CID 40546214) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
PubChem CID40546214
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO2/c14-10-5-3-4-9(8-10)13(17)15-11-6-1-2-7-12(11)16/h3-5,8,11-12,16H,1-2,6-7H2,(H,15,17)/t11-,12-/m0/s1
InChIKeyPLJJWTJPZDYKKF-RYUDHWBXSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 103798593
3-amino-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 107211397
3-hydroxy-N-(2-hydroxycycloheptyl)benzamide
CID 113394806
4-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 27109566
4-bromo-N-(2-hydroxycyclohexyl)benzamide
CID 3294155
3-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 40605325
N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 36691439
4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 107221679
3-(2-aminoethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 107211868
4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid
CID 66223965
2,4-dibromo-N-(2-hydroxycycloheptyl)benzamide
CID 107939682
5-bromo-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 104927973

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The IUPAC name of 3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide (CID 40546214) is 3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The canonical SMILES for 3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The InChIKey is PLJJWTJPZDYKKF-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-10-5-3-4-9(8-10)13(17)15-11-6-1-2-7-12(11)16/h3-5,8,11-12,16H,1-2,6-7H2,(H,15,17)/t11-,12-/m0/s1.
What are the key properties of 3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide has a molecular weight of 298.18 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide is sourced from PubChem (CID 40546214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).