3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide

C17H21BrFNO — CID 107951700

IUPAC3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)c1ccc(F)c(Br)c1)C2
InChIInChI=1S/C17H21BrFNO/c1-16(2)11-6-7-17(16,3)14(9-11)20-15(21)10-4-5-13(19)12(18)8-10/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyPQKISUHHKOAAMP-UHFFFAOYSA-N
MW354.26 g/mol
LogP4.53
Rot. Bonds2

About 3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide

3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide (PubChem CID 107951700) has the molecular formula C17H21BrFNO and a molecular weight of 354.26 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
PubChem CID107951700
Molecular FormulaC17H21BrFNO
Molecular Weight354.26 g/mol
Exact Mass353.08
IUPAC Name3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)c1ccc(F)c(Br)c1)C2
InChIInChI=1S/C17H21BrFNO/c1-16(2)11-6-7-17(16,3)14(9-11)20-15(21)10-4-5-13(19)12(18)8-10/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyPQKISUHHKOAAMP-UHFFFAOYSA-N
XLogP4.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-fluoro-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 892493
2-bromo-5-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 60667301
3-bromo-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 104956529
4-iodo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 60629735
5-bromo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiophene-3-carboxamide
CID 55026651
2,4-dibromo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 107951697
N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-indole-6-carboxamide
CID 98785961
3-[(2-fluorobenzoyl)amino]-4-methyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 55687433
4-(difluoromethylsulfonyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 55335313
4-(dimethylsulfamoyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 55335277
3-methyl-4-(tetrazol-1-yl)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 100851579
4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 75417753

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide (CID 107951700) is 3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide is CC1(C)C2CCC1(C)C(NC(=O)c1ccc(F)c(Br)c1)C2.
What is the InChIKey of 3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The InChIKey is PQKISUHHKOAAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO/c1-16(2)11-6-7-17(16,3)14(9-11)20-15(21)10-4-5-13(19)12(18)8-10/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,20,21).
What are the key properties of 3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide has a molecular weight of 354.26 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide is sourced from PubChem (CID 107951700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).