(4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid

C15H10F5NO2 — CID 150356013

IUPAC(4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid
SMILESCc1ccc(N(Cc2c(F)c(F)c(F)c(F)c2F)C(=O)O)cc1
InChIInChI=1S/C15H10F5NO2/c1-7-2-4-8(5-3-7)21(15(22)23)6-9-10(16)12(18)14(20)13(19)11(9)17/h2-5H,6H2,1H3,(H,22,23)
InChIKeyGUSPKRHFCMESMZ-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.38
Rot. Bonds3

About (4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid

(4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid (PubChem CID 150356013) has the molecular formula C15H10F5NO2 and a molecular weight of 331.24 g/mol. Its IUPAC name is (4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid.

Molecular Properties

Compound Name(4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid
PubChem CID150356013
Molecular FormulaC15H10F5NO2
Molecular Weight331.24 g/mol
Exact Mass331.06
IUPAC Name(4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid
SMILESCc1ccc(N(Cc2c(F)c(F)c(F)c(F)c2F)C(=O)O)cc1
InChIInChI=1S/C15H10F5NO2/c1-7-2-4-8(5-3-7)21(15(22)23)6-9-10(16)12(18)14(20)13(19)11(9)17/h2-5H,6H2,1H3,(H,22,23)
InChIKeyGUSPKRHFCMESMZ-UHFFFAOYSA-N
XLogP4.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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(2-fluorophenyl)methyl-phenylcarbamic acid
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ethane;N-ethyl-N-(4-methylphenyl)acetamide
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N-ethyl-3-fluoro-2-hydrazinyl-N-(4-methylphenyl)pyridine-4-carboxamide
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2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid
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4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid
CID 107935659

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid?
The IUPAC name of (4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid (CID 150356013) is (4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid.
What is the SMILES notation for (4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid?
The canonical SMILES for (4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid is Cc1ccc(N(Cc2c(F)c(F)c(F)c(F)c2F)C(=O)O)cc1.
What is the InChIKey of (4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid?
The InChIKey is GUSPKRHFCMESMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5NO2/c1-7-2-4-8(5-3-7)21(15(22)23)6-9-10(16)12(18)14(20)13(19)11(9)17/h2-5H,6H2,1H3,(H,22,23).
What are the key properties of (4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid?
(4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid has a molecular weight of 331.24 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]carbamic acid is sourced from PubChem (CID 150356013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).