2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole

C14H14ClF3N2O — CID 178002732

IUPAC2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole
SMILESC[C@H]1COCC[C@@H]1n1c(Cl)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H14ClF3N2O/c1-8-7-21-5-4-11(8)20-12-3-2-9(14(16,17)18)6-10(12)19-13(20)15/h2-3,6,8,11H,4-5,7H2,1H3/t8-,11-/m0/s1
InChIKeyZYAWLNMZCMTGQI-KWQFWETISA-N
MW318.73 g/mol
LogP4.31
Rot. Bonds1

About 2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole

2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole (PubChem CID 178002732) has the molecular formula C14H14ClF3N2O and a molecular weight of 318.73 g/mol. Its IUPAC name is 2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole
PubChem CID178002732
Molecular FormulaC14H14ClF3N2O
Molecular Weight318.73 g/mol
Exact Mass318.07
IUPAC Name2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole
SMILESC[C@H]1COCC[C@@H]1n1c(Cl)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H14ClF3N2O/c1-8-7-21-5-4-11(8)20-12-3-2-9(14(16,17)18)6-10(12)19-13(20)15/h2-3,6,8,11H,4-5,7H2,1H3/t8-,11-/m0/s1
InChIKeyZYAWLNMZCMTGQI-KWQFWETISA-N
XLogP4.31
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole (CID 178002732) is 2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole is C[C@H]1COCC[C@@H]1n1c(Cl)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole?
The InChIKey is ZYAWLNMZCMTGQI-KWQFWETISA-N. The full InChI is InChI=1S/C14H14ClF3N2O/c1-8-7-21-5-4-11(8)20-12-3-2-9(14(16,17)18)6-10(12)19-13(20)15/h2-3,6,8,11H,4-5,7H2,1H3/t8-,11-/m0/s1.
What are the key properties of 2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole?
2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole has a molecular weight of 318.73 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 178002732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).