N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide

C13H16F3N3O — CID 129091693

IUPACN-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide
SMILES[H]/N=C(\N)c1cc(CNC(=O)CCC)ccc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O/c1-2-3-11(20)19-7-8-4-5-10(13(14,15)16)9(6-8)12(17)18/h4-6H,2-3,7H2,1H3,(H3,17,18)(H,19,20)
InChIKeyPRPDXKWAWSMTKI-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.41
Rot. Bonds5

About N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide

N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 129091693) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID129091693
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC NameN-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide
SMILES[H]/N=C(\N)c1cc(CNC(=O)CCC)ccc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O/c1-2-3-11(20)19-7-8-4-5-10(13(14,15)16)9(6-8)12(17)18/h4-6H,2-3,7H2,1H3,(H3,17,18)(H,19,20)
InChIKeyPRPDXKWAWSMTKI-UHFFFAOYSA-N
XLogP2.41
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129091696
5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide
CID 102982109
acetic acid;2-(trifluoromethyl)benzenecarboximidamide
CID 122360504
N-[(4-ethylphenyl)methyl]butanamide
CID 110779517
tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate
CID 142092573
5-(1-ethoxypropan-2-yloxy)-2-(trifluoromethyl)benzenecarboximidamide
CID 103488641
N-[(4-methylphenyl)methyl]butanamide
CID 835678
2-(trifluoromethyl)benzenecarboximidamide
CID 3266509
3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 79162710
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
N-[(4-bromophenyl)methyl]butanamide
CID 22503328
2-(trifluoromethyl)benzenecarboximidamide;hydrochloride
CID 42614308

Frequently Asked Questions

What is the IUPAC name of N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide (CID 129091693) is N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide is [H]/N=C(\N)c1cc(CNC(=O)CCC)ccc1C(F)(F)F.
What is the InChIKey of N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is PRPDXKWAWSMTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-2-3-11(20)19-7-8-4-5-10(13(14,15)16)9(6-8)12(17)18/h4-6H,2-3,7H2,1H3,(H3,17,18)(H,19,20).
What are the key properties of N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide?
N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 287.29 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 129091693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).