N-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine

C19H20F3N3O — CID 137474559

IUPACN-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine
SMILESCCCCNc1nc2ccccc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O/c1-2-3-11-23-18-24-16-9-4-5-10-17(16)25(18)13-14-7-6-8-15(12-14)26-19(20,21)22/h4-10,12H,2-3,11,13H2,1H3,(H,23,24)
InChIKeyMFFPWTDFKXRXTA-UHFFFAOYSA-N
MW363.38 g/mol
LogP5.20
Rot. Bonds7

About N-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine

N-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine (PubChem CID 137474559) has the molecular formula C19H20F3N3O and a molecular weight of 363.38 g/mol. Its IUPAC name is N-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine.

Molecular Properties

Compound NameN-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine
PubChem CID137474559
Molecular FormulaC19H20F3N3O
Molecular Weight363.38 g/mol
Exact Mass363.16
IUPAC NameN-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine
SMILESCCCCNc1nc2ccccc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O/c1-2-3-11-23-18-24-16-9-4-5-10-17(16)25(18)13-14-7-6-8-15(12-14)26-19(20,21)22/h4-10,12H,2-3,11,13H2,1H3,(H,23,24)
InChIKeyMFFPWTDFKXRXTA-UHFFFAOYSA-N
XLogP5.20
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-[(4-chlorophenyl)methyl]-6-[2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]ethyl]benzimidazol-2-amine
CID 137474560
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199
2-[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]propan-2-amine
CID 54757246
(E)-N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide
CID 10321659
N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide
CID 91050731
N-benzyl-2-[2-(butylamino)benzimidazol-1-yl]acetamide
CID 4884614
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
2-[(1-benzylbenzimidazol-2-yl)amino]ethanol
CID 2772581
N-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide;N-[3-[1-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide;N-[3-[1-[3-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide;N-[3-[1-[3-[[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide;N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide;N-[3-[1-[3-[[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide
CID 160803460
1-hexyl-2-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 134083950
4-[[2-(propylamino)benzimidazol-1-yl]methyl]benzonitrile
CID 82359745
1-[(3-methoxyphenyl)methyl]-2-(phenoxymethyl)benzimidazole
CID 71620987

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine?
The IUPAC name of N-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine (CID 137474559) is N-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine.
What is the SMILES notation for N-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine?
The canonical SMILES for N-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine is CCCCNc1nc2ccccc2n1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine?
The InChIKey is MFFPWTDFKXRXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O/c1-2-3-11-23-18-24-16-9-4-5-10-17(16)25(18)13-14-7-6-8-15(12-14)26-19(20,21)22/h4-10,12H,2-3,11,13H2,1H3,(H,23,24).
What are the key properties of N-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine?
N-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine has a molecular weight of 363.38 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-amine is sourced from PubChem (CID 137474559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).