[2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid

C12H13F3INO2 — CID 67422371

IUPAC[2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid
SMILESCc1cc(I)c(N(C(=O)O)C(C)C)cc1C(F)(F)F
InChIInChI=1S/C12H13F3INO2/c1-6(2)17(11(18)19)10-5-8(12(13,14)15)7(3)4-9(10)16/h4-6H,1-3H3,(H,18,19)
InChIKeySYKRGKWGSHLHLC-UHFFFAOYSA-N
MW387.14 g/mol
LogP4.51
Rot. Bonds2

About [2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid

[2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid (PubChem CID 67422371) has the molecular formula C12H13F3INO2 and a molecular weight of 387.14 g/mol. Its IUPAC name is [2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid
PubChem CID67422371
Molecular FormulaC12H13F3INO2
Molecular Weight387.14 g/mol
Exact Mass386.99
IUPAC Name[2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid
SMILESCc1cc(I)c(N(C(=O)O)C(C)C)cc1C(F)(F)F
InChIInChI=1S/C12H13F3INO2/c1-6(2)17(11(18)19)10-5-8(12(13,14)15)7(3)4-9(10)16/h4-6H,1-3H3,(H,18,19)
InChIKeySYKRGKWGSHLHLC-UHFFFAOYSA-N
XLogP4.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.14
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid?
The IUPAC name of [2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid (CID 67422371) is [2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid is Cc1cc(I)c(N(C(=O)O)C(C)C)cc1C(F)(F)F.
What is the InChIKey of [2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid?
The InChIKey is SYKRGKWGSHLHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3INO2/c1-6(2)17(11(18)19)10-5-8(12(13,14)15)7(3)4-9(10)16/h4-6H,1-3H3,(H,18,19).
What are the key properties of [2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid?
[2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid has a molecular weight of 387.14 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-4-methyl-5-(trifluoromethyl)phenyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 67422371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).