(3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid

C9H9BrFNO2 — CID 138504711

IUPAC(3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid
SMILESCc1ccc(N(C)C(=O)O)c(F)c1Br
InChIInChI=1S/C9H9BrFNO2/c1-5-3-4-6(8(11)7(5)10)12(2)9(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyBGXWSQNGSLEVQY-UHFFFAOYSA-N
MW262.08 g/mol
LogP3.01
Rot. Bonds1

About (3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid

(3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid (PubChem CID 138504711) has the molecular formula C9H9BrFNO2 and a molecular weight of 262.08 g/mol. Its IUPAC name is (3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid.

Molecular Properties

Compound Name(3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid
PubChem CID138504711
Molecular FormulaC9H9BrFNO2
Molecular Weight262.08 g/mol
Exact Mass260.98
IUPAC Name(3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid
SMILESCc1ccc(N(C)C(=O)O)c(F)c1Br
InChIInChI=1S/C9H9BrFNO2/c1-5-3-4-6(8(11)7(5)10)12(2)9(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyBGXWSQNGSLEVQY-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.08
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid?
The IUPAC name of (3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid (CID 138504711) is (3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid.
What is the SMILES notation for (3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid?
The canonical SMILES for (3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid is Cc1ccc(N(C)C(=O)O)c(F)c1Br.
What is the InChIKey of (3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid?
The InChIKey is BGXWSQNGSLEVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO2/c1-5-3-4-6(8(11)7(5)10)12(2)9(13)14/h3-4H,1-2H3,(H,13,14).
What are the key properties of (3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid?
(3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid has a molecular weight of 262.08 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluoro-4-methylphenyl)-methylcarbamic acid is sourced from PubChem (CID 138504711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).