1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea

C16H12ClF3N4O — CID 10193842

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea
SMILESCc1nc2c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cccc2[nH]1
InChIInChI=1S/C16H12ClF3N4O/c1-8-21-12-3-2-4-13(14(12)22-8)24-15(25)23-9-5-6-11(17)10(7-9)16(18,19)20/h2-7H,1H3,(H,21,22)(H2,23,24,25)
InChIKeyDMIBCQGHRNHFSI-UHFFFAOYSA-N
MW368.75 g/mol
LogP5.19
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea (PubChem CID 10193842) has the molecular formula C16H12ClF3N4O and a molecular weight of 368.75 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea
PubChem CID10193842
Molecular FormulaC16H12ClF3N4O
Molecular Weight368.75 g/mol
Exact Mass368.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea
SMILESCc1nc2c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cccc2[nH]1
InChIInChI=1S/C16H12ClF3N4O/c1-8-21-12-3-2-4-13(14(12)22-8)24-15(25)23-9-5-6-11(17)10(7-9)16(18,19)20/h2-7H,1H3,(H,21,22)(H2,23,24,25)
InChIKeyDMIBCQGHRNHFSI-UHFFFAOYSA-N
XLogP5.19
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.75
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea (CID 10193842) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea is Cc1nc2c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cccc2[nH]1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea?
The InChIKey is DMIBCQGHRNHFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O/c1-8-21-12-3-2-4-13(14(12)22-8)24-15(25)23-9-5-6-11(17)10(7-9)16(18,19)20/h2-7H,1H3,(H,21,22)(H2,23,24,25).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea has a molecular weight of 368.75 g/mol, XLogP of 5.19, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methyl-1H-benzimidazol-4-yl)urea is sourced from PubChem (CID 10193842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).