(1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine

C21H16ClF2N3 — CID 67095912

IUPAC(1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine
SMILESC[C@@H](N)c1ccc2c(c1)ncn2-c1cccc(-c2c(F)ccc(Cl)c2F)c1
InChIInChI=1S/C21H16ClF2N3/c1-12(25)13-5-8-19-18(10-13)26-11-27(19)15-4-2-3-14(9-15)20-17(23)7-6-16(22)21(20)24/h2-12H,25H2,1H3/t12-/m1/s1
InChIKeyOJWJWXOLHNSREK-GFCCVEGCSA-N
MW383.83 g/mol
LogP5.64
Rot. Bonds3

About (1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine

(1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine (PubChem CID 67095912) has the molecular formula C21H16ClF2N3 and a molecular weight of 383.83 g/mol. Its IUPAC name is (1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine
PubChem CID67095912
Molecular FormulaC21H16ClF2N3
Molecular Weight383.83 g/mol
Exact Mass383.10
IUPAC Name(1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine
SMILESC[C@@H](N)c1ccc2c(c1)ncn2-c1cccc(-c2c(F)ccc(Cl)c2F)c1
InChIInChI=1S/C21H16ClF2N3/c1-12(25)13-5-8-19-18(10-13)26-11-27(19)15-4-2-3-14(9-15)20-17(23)7-6-16(22)21(20)24/h2-12H,25H2,1H3/t12-/m1/s1
InChIKeyOJWJWXOLHNSREK-GFCCVEGCSA-N
XLogP5.64
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.83
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine?
The IUPAC name of (1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine (CID 67095912) is (1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine.
What is the SMILES notation for (1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine?
The canonical SMILES for (1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine is C[C@@H](N)c1ccc2c(c1)ncn2-c1cccc(-c2c(F)ccc(Cl)c2F)c1.
What is the InChIKey of (1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine?
The InChIKey is OJWJWXOLHNSREK-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H16ClF2N3/c1-12(25)13-5-8-19-18(10-13)26-11-27(19)15-4-2-3-14(9-15)20-17(23)7-6-16(22)21(20)24/h2-12H,25H2,1H3/t12-/m1/s1.
What are the key properties of (1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine?
(1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine has a molecular weight of 383.83 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-[3-(3-chloro-2,6-difluorophenyl)phenyl]benzimidazol-5-yl]ethanamine is sourced from PubChem (CID 67095912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).