ethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate

C10H10ClFN4O2 — CID 10880260

IUPACethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate
SMILESCCOC(=O)Nc1c(F)cc(Cl)c2c1nnn2C
InChIInChI=1S/C10H10ClFN4O2/c1-3-18-10(17)13-7-6(12)4-5(11)9-8(7)14-15-16(9)2/h4H,3H2,1-2H3,(H,13,17)
InChIKeyHPXCGHQXKMRMSK-UHFFFAOYSA-N
MW272.67 g/mol
LogP2.33
Rot. Bonds2

About ethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate

ethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate (PubChem CID 10880260) has the molecular formula C10H10ClFN4O2 and a molecular weight of 272.67 g/mol. Its IUPAC name is ethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate
PubChem CID10880260
Molecular FormulaC10H10ClFN4O2
Molecular Weight272.67 g/mol
Exact Mass272.05
IUPAC Nameethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate
SMILESCCOC(=O)Nc1c(F)cc(Cl)c2c1nnn2C
InChIInChI=1S/C10H10ClFN4O2/c1-3-18-10(17)13-7-6(12)4-5(11)9-8(7)14-15-16(9)2/h4H,3H2,1-2H3,(H,13,17)
InChIKeyHPXCGHQXKMRMSK-UHFFFAOYSA-N
XLogP2.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.67
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate?
The IUPAC name of ethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate (CID 10880260) is ethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate.
What is the SMILES notation for ethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate?
The canonical SMILES for ethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate is CCOC(=O)Nc1c(F)cc(Cl)c2c1nnn2C.
What is the InChIKey of ethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate?
The InChIKey is HPXCGHQXKMRMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4O2/c1-3-18-10(17)13-7-6(12)4-5(11)9-8(7)14-15-16(9)2/h4H,3H2,1-2H3,(H,13,17).
What are the key properties of ethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate?
ethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate has a molecular weight of 272.67 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate is sourced from PubChem (CID 10880260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).