2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine

C12H15ClFN3 — CID 103593916

IUPAC2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2N(C)C
InChIInChI=1S/C12H15ClFN3/c1-7-5-11-10(6-9(7)14)15-12(8(2)13)17(11)16(3)4/h5-6,8H,1-4H3
InChIKeyCXVKMLDTNXCOQP-UHFFFAOYSA-N
MW255.72 g/mol
LogP2.98
Rot. Bonds2

About 2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine

2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine (PubChem CID 103593916) has the molecular formula C12H15ClFN3 and a molecular weight of 255.72 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine
PubChem CID103593916
Molecular FormulaC12H15ClFN3
Molecular Weight255.72 g/mol
Exact Mass255.09
IUPAC Name2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2N(C)C
InChIInChI=1S/C12H15ClFN3/c1-7-5-11-10(6-9(7)14)15-12(8(2)13)17(11)16(3)4/h5-6,8H,1-4H3
InChIKeyCXVKMLDTNXCOQP-UHFFFAOYSA-N
XLogP2.98
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine
CID 83017764
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593534
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole
CID 103593361
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
CID 106216892
2-(1-chloroethyl)-1-(1-cyclopentylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593761
2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
CID 103594053
2-(1-chloroethyl)-5-fluoro-1-(3-fluorophenyl)-6-methylbenzimidazole
CID 103593292
2-(1-chloroethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
CID 103593499
2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide
CID 103593496
2-(1-chloroethyl)-5-fluoro-1-(3-methoxy-2-methylpropyl)-6-methylbenzimidazole
CID 103593627
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole
CID 103593446
2-(1-chloroethyl)-1-(3-chlorophenyl)-5-fluoro-6-methylbenzimidazole
CID 103593289

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine?
The IUPAC name of 2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine (CID 103593916) is 2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine.
What is the SMILES notation for 2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine?
The canonical SMILES for 2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine is Cc1cc2c(cc1F)nc(C(C)Cl)n2N(C)C.
What is the InChIKey of 2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine?
The InChIKey is CXVKMLDTNXCOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3/c1-7-5-11-10(6-9(7)14)15-12(8(2)13)17(11)16(3)4/h5-6,8H,1-4H3.
What are the key properties of 2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine?
2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine has a molecular weight of 255.72 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine is sourced from PubChem (CID 103593916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).