(1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine

C18H18Cl2FN3 — CID 54757553

IUPAC(1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine
SMILESCCC[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(F)c1
InChIInChI=1S/C18H18Cl2FN3/c1-2-4-15(22)18-23-16-8-13(19)14(20)9-17(16)24(18)10-11-5-3-6-12(21)7-11/h3,5-9,15H,2,4,10,22H2,1H3/t15-/m0/s1
InChIKeyNTHVEZQGOINNCK-HNNXBMFYSA-N
MW366.27 g/mol
LogP5.33
Rot. Bonds5

About (1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine

(1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine (PubChem CID 54757553) has the molecular formula C18H18Cl2FN3 and a molecular weight of 366.27 g/mol. Its IUPAC name is (1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine
PubChem CID54757553
Molecular FormulaC18H18Cl2FN3
Molecular Weight366.27 g/mol
Exact Mass365.09
IUPAC Name(1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine
SMILESCCC[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(F)c1
InChIInChI=1S/C18H18Cl2FN3/c1-2-4-15(22)18-23-16-8-13(19)14(20)9-17(16)24(18)10-11-5-3-6-12(21)7-11/h3,5-9,15H,2,4,10,22H2,1H3/t15-/m0/s1
InChIKeyNTHVEZQGOINNCK-HNNXBMFYSA-N
XLogP5.33
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.27
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine?
The IUPAC name of (1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine (CID 54757553) is (1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine.
What is the SMILES notation for (1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine?
The canonical SMILES for (1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine is CCC[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(F)c1.
What is the InChIKey of (1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine?
The InChIKey is NTHVEZQGOINNCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18Cl2FN3/c1-2-4-15(22)18-23-16-8-13(19)14(20)9-17(16)24(18)10-11-5-3-6-12(21)7-11/h3,5-9,15H,2,4,10,22H2,1H3/t15-/m0/s1.
What are the key properties of (1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine?
(1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine has a molecular weight of 366.27 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5,6-dichloro-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]butan-1-amine is sourced from PubChem (CID 54757553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).