[4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid

C9H7BrF3NO2 — CID 67199802

IUPAC[4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H7BrF3NO2/c10-6-2-1-5(4-14-8(15)16)7(3-6)9(11,12)13/h1-3,14H,4H2,(H,15,16)
InChIKeyJIVRJUVMUSSYAW-UHFFFAOYSA-N
MW298.06 g/mol
LogP3.24
Rot. Bonds2

About [4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid

[4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid (PubChem CID 67199802) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is [4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid
PubChem CID67199802
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Name[4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H7BrF3NO2/c10-6-2-1-5(4-14-8(15)16)7(3-6)9(11,12)13/h1-3,14H,4H2,(H,15,16)
InChIKeyJIVRJUVMUSSYAW-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid?
The IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid (CID 67199802) is [4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid.
What is the SMILES notation for [4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid?
The canonical SMILES for [4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid is O=C(O)NCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of [4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid?
The InChIKey is JIVRJUVMUSSYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c10-6-2-1-5(4-14-8(15)16)7(3-6)9(11,12)13/h1-3,14H,4H2,(H,15,16).
What are the key properties of [4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid?
[4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid has a molecular weight of 298.06 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid is sourced from PubChem (CID 67199802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).