N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine

C11H12F3N3 — CID 113327793

IUPACN-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)CCCNc1nc2ccccc2[nH]1
InChIInChI=1S/C11H12F3N3/c12-11(13,14)6-3-7-15-10-16-8-4-1-2-5-9(8)17-10/h1-2,4-5H,3,6-7H2,(H2,15,16,17)
InChIKeyYWKLWUSGGRDNAK-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.32
Rot. Bonds4

About N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine

N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine (PubChem CID 113327793) has the molecular formula C11H12F3N3 and a molecular weight of 243.23 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine
PubChem CID113327793
Molecular FormulaC11H12F3N3
Molecular Weight243.23 g/mol
Exact Mass243.10
IUPAC NameN-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)CCCNc1nc2ccccc2[nH]1
InChIInChI=1S/C11H12F3N3/c12-11(13,14)6-3-7-15-10-16-8-4-1-2-5-9(8)17-10/h1-2,4-5H,3,6-7H2,(H2,15,16,17)
InChIKeyYWKLWUSGGRDNAK-UHFFFAOYSA-N
XLogP3.32
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(1H-benzimidazol-2-yl)propane-1,3-diamine
CID 11593576
N-(2-fluoroethyl)-1H-benzimidazol-2-amine
CID 91044936
N-(2-bromoethyl)-1H-benzimidazol-2-amine
CID 119092998
N-pentyl-1H-benzimidazol-2-amine;hydrochloride
CID 174826614
ethane;N-propyl-1H-benzimidazol-2-amine
CID 145154327
N-(1H-benzimidazol-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058649
N'-(1H-benzimidazol-2-yl)-2,2-difluoropropane-1,3-diamine
CID 114384228
N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine
CID 133410530
N-(3-morpholin-4-ium-4-ylpropyl)-1H-benzimidazol-2-amine
CID 7005670
N-(2-methoxyethyl)-1H-benzimidazol-2-amine
CID 16653132
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137273620

Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine (CID 113327793) is N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine is FC(F)(F)CCCNc1nc2ccccc2[nH]1.
What is the InChIKey of N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine?
The InChIKey is YWKLWUSGGRDNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3/c12-11(13,14)6-3-7-15-10-16-8-4-1-2-5-9(8)17-10/h1-2,4-5H,3,6-7H2,(H2,15,16,17).
What are the key properties of N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine?
N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine has a molecular weight of 243.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 113327793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).