(3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid

C12H15BrFNO2 — CID 67005596

IUPAC(3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrFNO2/c1-12(2,3)15(11(16)17)7-8-4-5-10(14)9(13)6-8/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyMQMNYNYGXNRSIR-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.87
Rot. Bonds2

About (3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid

(3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid (PubChem CID 67005596) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid
PubChem CID67005596
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name(3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrFNO2/c1-12(2,3)15(11(16)17)7-8-4-5-10(14)9(13)6-8/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyMQMNYNYGXNRSIR-UHFFFAOYSA-N
XLogP3.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid?
The IUPAC name of (3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid (CID 67005596) is (3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid.
What is the SMILES notation for (3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid?
The canonical SMILES for (3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid is CC(C)(C)N(Cc1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of (3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid?
The InChIKey is MQMNYNYGXNRSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-12(2,3)15(11(16)17)7-8-4-5-10(14)9(13)6-8/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of (3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid?
(3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid has a molecular weight of 304.16 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid is sourced from PubChem (CID 67005596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).