[2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid

C11H11BrF3NO2 — CID 57473105

IUPAC[2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)O
InChIInChI=1S/C11H11BrF3NO2/c1-2-16(10(17)18)6-7-5-8(11(13,14)15)3-4-9(7)12/h3-5H,2,6H2,1H3,(H,17,18)
InChIKeyULONFOVPKRIMTJ-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.97
Rot. Bonds3

About [2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid

[2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid (PubChem CID 57473105) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is [2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid.

Molecular Properties

Compound Name[2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid
PubChem CID57473105
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name[2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)O
InChIInChI=1S/C11H11BrF3NO2/c1-2-16(10(17)18)6-7-5-8(11(13,14)15)3-4-9(7)12/h3-5H,2,6H2,1H3,(H,17,18)
InChIKeyULONFOVPKRIMTJ-UHFFFAOYSA-N
XLogP3.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid?
The IUPAC name of [2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid (CID 57473105) is [2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid.
What is the SMILES notation for [2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid?
The canonical SMILES for [2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid is CCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)O.
What is the InChIKey of [2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid?
The InChIKey is ULONFOVPKRIMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-2-16(10(17)18)6-7-5-8(11(13,14)15)3-4-9(7)12/h3-5H,2,6H2,1H3,(H,17,18).
What are the key properties of [2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid?
[2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid has a molecular weight of 326.11 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid is sourced from PubChem (CID 57473105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).