4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide

C13H13F3N2O — CID 172646998

IUPAC4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide
SMILESNc1ccc(C(=O)NC23CC(C2)C3)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)10-3-8(17)1-2-9(10)11(19)18-12-4-7(5-12)6-12/h1-3,7H,4-6,17H2,(H,18,19)
InChIKeyIIQOLESFVSVLAO-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.57
Rot. Bonds2

About 4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide

4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide (PubChem CID 172646998) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide
PubChem CID172646998
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide
SMILESNc1ccc(C(=O)NC23CC(C2)C3)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)10-3-8(17)1-2-9(10)11(19)18-12-4-7(5-12)6-12/h1-3,7H,4-6,17H2,(H,18,19)
InChIKeyIIQOLESFVSVLAO-UHFFFAOYSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-2-(trifluoromethyl)benzamide
CID 3118948
4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide
CID 135301185
N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide
CID 172646946
4-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 170994837
N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide
CID 172646989
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
CID 178070536
(2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid
CID 177155034
1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide
CID 57309710
N-(1-adamantyl)-4-chloro-2-fluorobenzamide
CID 46697450
1-N-[4-amino-2-(trifluoromethyl)phenyl]-4-N-[4-[[4-[[4-amino-2-(trifluoromethyl)phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)benzene-1,4-dicarboxamide
CID 175351009
4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide
CID 162701109
methane;4-prop-1-en-2-yl-3-(trifluoromethyl)aniline
CID 153395488

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide (CID 172646998) is 4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide is Nc1ccc(C(=O)NC23CC(C2)C3)c(C(F)(F)F)c1.
What is the InChIKey of 4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide?
The InChIKey is IIQOLESFVSVLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)10-3-8(17)1-2-9(10)11(19)18-12-4-7(5-12)6-12/h1-3,7H,4-6,17H2,(H,18,19).
What are the key properties of 4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide?
4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide has a molecular weight of 270.25 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 172646998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).