2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate

C12H12ClF2N3O2 — CID 83205268

IUPAC2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate
SMILESCC(Cl)c1nc2c(F)cc(F)cc2n1CCOC(N)=O
InChIInChI=1S/C12H12ClF2N3O2/c1-6(13)11-17-10-8(15)4-7(14)5-9(10)18(11)2-3-20-12(16)19/h4-6H,2-3H2,1H3,(H2,16,19)
InChIKeyDHLIXTXULTYQFM-UHFFFAOYSA-N
MW303.70 g/mol
LogP2.71
Rot. Bonds4

About 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate

2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate (PubChem CID 83205268) has the molecular formula C12H12ClF2N3O2 and a molecular weight of 303.70 g/mol. Its IUPAC name is 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate
PubChem CID83205268
Molecular FormulaC12H12ClF2N3O2
Molecular Weight303.70 g/mol
Exact Mass303.06
IUPAC Name2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate
SMILESCC(Cl)c1nc2c(F)cc(F)cc2n1CCOC(N)=O
InChIInChI=1S/C12H12ClF2N3O2/c1-6(13)11-17-10-8(15)4-7(14)5-9(10)18(11)2-3-20-12(16)19/h4-6H,2-3H2,1H3,(H2,16,19)
InChIKeyDHLIXTXULTYQFM-UHFFFAOYSA-N
XLogP2.71
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate?
The IUPAC name of 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate (CID 83205268) is 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate.
What is the SMILES notation for 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate?
The canonical SMILES for 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate is CC(Cl)c1nc2c(F)cc(F)cc2n1CCOC(N)=O.
What is the InChIKey of 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate?
The InChIKey is DHLIXTXULTYQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3O2/c1-6(13)11-17-10-8(15)4-7(14)5-9(10)18(11)2-3-20-12(16)19/h4-6H,2-3H2,1H3,(H2,16,19).
What are the key properties of 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate?
2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate has a molecular weight of 303.70 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate is sourced from PubChem (CID 83205268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).