1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine

C14H18F3N3 — CID 106329553

IUPAC1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine
SMILESCCC(C)(CC)n1c(C(F)(F)F)nc2cc(N)ccc21
InChIInChI=1S/C14H18F3N3/c1-4-13(3,5-2)20-11-7-6-9(18)8-10(11)19-12(20)14(15,16)17/h6-8H,4-5,18H2,1-3H3
InChIKeyQHSXRGIQRCPVRQ-UHFFFAOYSA-N
MW285.31 g/mol
LogP4.17
Rot. Bonds3

About 1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine

1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine (PubChem CID 106329553) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine.

Molecular Properties

Compound Name1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine
PubChem CID106329553
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine
SMILESCCC(C)(CC)n1c(C(F)(F)F)nc2cc(N)ccc21
InChIInChI=1S/C14H18F3N3/c1-4-13(3,5-2)20-11-7-6-9(18)8-10(11)19-12(20)14(15,16)17/h6-8H,4-5,18H2,1-3H3
InChIKeyQHSXRGIQRCPVRQ-UHFFFAOYSA-N
XLogP4.17
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106098518
1-[5-amino-1-(3-methylpentan-3-yl)benzimidazol-2-yl]ethanol
CID 106329546
1-pentyl-2-(trifluoromethyl)benzimidazol-5-amine
CID 55079980
1-(3-fluoropropyl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 114267054
4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol
CID 64912559
3-(5-amino-2-propylbenzimidazol-1-yl)-3-methylpentan-1-ol
CID 106176317
2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine
CID 106432377
3-(5-amino-2-tert-butylbenzimidazol-1-yl)-3-methylbutanamide
CID 106098514
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-(trifluoromethyl)benzimidazol-5-amine
CID 62640262
2-(5-amino-2-tert-butylbenzimidazol-1-yl)ethanol
CID 62493612
1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 62507699
1-(1,3-thiazol-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 63824827

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine?
The IUPAC name of 1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine (CID 106329553) is 1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine.
What is the SMILES notation for 1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine?
The canonical SMILES for 1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine is CCC(C)(CC)n1c(C(F)(F)F)nc2cc(N)ccc21.
What is the InChIKey of 1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine?
The InChIKey is QHSXRGIQRCPVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3/c1-4-13(3,5-2)20-11-7-6-9(18)8-10(11)19-12(20)14(15,16)17/h6-8H,4-5,18H2,1-3H3.
What are the key properties of 1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine?
1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine has a molecular weight of 285.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine is sourced from PubChem (CID 106329553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).