2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline

C26H33ClF3N3 — CID 23460571

IUPAC2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline
SMILESCCCCCCCCCCCCn1c(-c2ccc(Cl)c(N)c2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C26H33ClF3N3/c1-2-3-4-5-6-7-8-9-10-11-16-33-24-18-20(26(28,29)30)13-15-23(24)32-25(33)19-12-14-21(27)22(31)17-19/h12-15,17-18H,2-11,16,31H2,1H3
InChIKeyPNDAYJHNYYWAPE-UHFFFAOYSA-N
MW480.02 g/mol
LogP8.88
Rot. Bonds12

About 2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline

2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline (PubChem CID 23460571) has the molecular formula C26H33ClF3N3 and a molecular weight of 480.02 g/mol. Its IUPAC name is 2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline
PubChem CID23460571
Molecular FormulaC26H33ClF3N3
Molecular Weight480.02 g/mol
Exact Mass479.23
IUPAC Name2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline
SMILESCCCCCCCCCCCCn1c(-c2ccc(Cl)c(N)c2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C26H33ClF3N3/c1-2-3-4-5-6-7-8-9-10-11-16-33-24-18-20(26(28,29)30)13-15-23(24)32-25(33)19-12-14-21(27)22(31)17-19/h12-15,17-18H,2-11,16,31H2,1H3
InChIKeyPNDAYJHNYYWAPE-UHFFFAOYSA-N
XLogP8.88
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.02
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline?
The IUPAC name of 2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline (CID 23460571) is 2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline.
What is the SMILES notation for 2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline?
The canonical SMILES for 2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline is CCCCCCCCCCCCn1c(-c2ccc(Cl)c(N)c2)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline?
The InChIKey is PNDAYJHNYYWAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF3N3/c1-2-3-4-5-6-7-8-9-10-11-16-33-24-18-20(26(28,29)30)13-15-23(24)32-25(33)19-12-14-21(27)22(31)17-19/h12-15,17-18H,2-11,16,31H2,1H3.
What are the key properties of 2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline?
2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline has a molecular weight of 480.02 g/mol, XLogP of 8.88, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline is sourced from PubChem (CID 23460571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).