N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide

C13H11BrF3NO — CID 172646989

IUPACN-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide
SMILESO=C(NC12CC(C1)C2)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11BrF3NO/c14-10-2-8(1-9(3-10)13(15,16)17)11(19)18-12-4-7(5-12)6-12/h1-3,7H,4-6H2,(H,18,19)
InChIKeyMRCQMUSCFNIVCC-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.75
Rot. Bonds2

About N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide

N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide (PubChem CID 172646989) has the molecular formula C13H11BrF3NO and a molecular weight of 334.14 g/mol. Its IUPAC name is N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide
PubChem CID172646989
Molecular FormulaC13H11BrF3NO
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC NameN-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide
SMILESO=C(NC12CC(C1)C2)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11BrF3NO/c14-10-2-8(1-9(3-10)13(15,16)17)11(19)18-12-4-7(5-12)6-12/h1-3,7H,4-6H2,(H,18,19)
InChIKeyMRCQMUSCFNIVCC-UHFFFAOYSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide
CID 166001396
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide
CID 171390349
[3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone
CID 90020499
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
CID 178070536
4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide
CID 172646998
methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate
CID 142587698
3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one
CID 115113485
N-(1-bicyclo[1.1.1]pentanyl)-3-fluoro-5-iodobenzamide
CID 172646928
N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 7309342
N-(1-adamantyl)-2-(trifluoromethyl)benzamide
CID 3118948
1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide
CID 57309710
N'-(1-adamantyl)-3-(trifluoromethyl)benzohydrazide
CID 134093435

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide (CID 172646989) is N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide is O=C(NC12CC(C1)C2)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide?
The InChIKey is MRCQMUSCFNIVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO/c14-10-2-8(1-9(3-10)13(15,16)17)11(19)18-12-4-7(5-12)6-12/h1-3,7H,4-6H2,(H,18,19).
What are the key properties of N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide?
N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide has a molecular weight of 334.14 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 172646989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).