formic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine

C15H19F4N3O2 — CID 154908586

IUPACformic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine
SMILESCC(CC(F)(F)F)NCCCc1nc2ccc(F)cc2[nH]1.O=CO
InChIInChI=1S/C14H17F4N3.CH2O2/c1-9(8-14(16,17)18)19-6-2-3-13-20-11-5-4-10(15)7-12(11)21-13;2-1-3/h4-5,7,9,19H,2-3,6,8H2,1H3,(H,20,21);1H,(H,2,3)
InChIKeyDCICTYNMTXCRCE-UHFFFAOYSA-N
MW349.33 g/mol
LogP3.27
Rot. Bonds6

About formic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine

formic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine (PubChem CID 154908586) has the molecular formula C15H19F4N3O2 and a molecular weight of 349.33 g/mol. Its IUPAC name is formic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine.

Molecular Properties

Compound Nameformic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine
PubChem CID154908586
Molecular FormulaC15H19F4N3O2
Molecular Weight349.33 g/mol
Exact Mass349.14
IUPAC Nameformic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine
SMILESCC(CC(F)(F)F)NCCCc1nc2ccc(F)cc2[nH]1.O=CO
InChIInChI=1S/C14H17F4N3.CH2O2/c1-9(8-14(16,17)18)19-6-2-3-13-20-11-5-4-10(15)7-12(11)21-13;2-1-3/h4-5,7,9,19H,2-3,6,8H2,1H3,(H,20,21);1H,(H,2,3)
InChIKeyDCICTYNMTXCRCE-UHFFFAOYSA-N
XLogP3.27
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(6-fluoro-1H-benzimidazol-2-yl)ethanamine
CID 25218862
6-fluoro-2-undecyl-1H-benzimidazole
CID 65428080
2-[3-(propan-2-ylamino)propyl]-3H-benzimidazol-5-ol
CID 81431647
(2S)-2-amino-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-4-methylpentanamide
CID 119898385
3-amino-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methylbutanamide
CID 120504301
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3-methylsulfanylpropanamide
CID 91781034
3-amino-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methylbutanamide;dihydrochloride
CID 120504300
2-(dimethylcarbamoylamino)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]acetamide
CID 90650123
2-ethyl-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 118775456
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methoxypropan-1-amine
CID 82336781
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 162625615
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-4-(methylamino)butanamide;dihydrochloride
CID 119898334

Frequently Asked Questions

What is the IUPAC name of formic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine?
The IUPAC name of formic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine (CID 154908586) is formic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine.
What is the SMILES notation for formic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine?
The canonical SMILES for formic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine is CC(CC(F)(F)F)NCCCc1nc2ccc(F)cc2[nH]1.O=CO.
What is the InChIKey of formic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine?
The InChIKey is DCICTYNMTXCRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4N3.CH2O2/c1-9(8-14(16,17)18)19-6-2-3-13-20-11-5-4-10(15)7-12(11)21-13;2-1-3/h4-5,7,9,19H,2-3,6,8H2,1H3,(H,20,21);1H,(H,2,3).
What are the key properties of formic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine?
formic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine has a molecular weight of 349.33 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4,4,4-trifluoro-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]butan-2-amine is sourced from PubChem (CID 154908586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).