4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid

C11H12F3NO2 — CID 90734315

IUPAC4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid
SMILESCC(CCc1cc(F)c(F)cc1F)NC(=O)O
InChIInChI=1S/C11H12F3NO2/c1-6(15-11(16)17)2-3-7-4-9(13)10(14)5-8(7)12/h4-6,15H,2-3H2,1H3,(H,16,17)
InChIKeyFDXLAYJDCLTZDH-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.69
Rot. Bonds4

About 4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid

4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid (PubChem CID 90734315) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid.

Molecular Properties

Compound Name4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid
PubChem CID90734315
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid
SMILESCC(CCc1cc(F)c(F)cc1F)NC(=O)O
InChIInChI=1S/C11H12F3NO2/c1-6(15-11(16)17)2-3-7-4-9(13)10(14)5-8(7)12/h4-6,15H,2-3H2,1H3,(H,16,17)
InChIKeyFDXLAYJDCLTZDH-UHFFFAOYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid
CID 79731840
phosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate
CID 89253544
(2R)-3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120511025
3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 106463355
7-(carboxyamino)octan-2-ylcarbamic acid
CID 146545695
ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 153347348
2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
CID 122111592
4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid
CID 122035922
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
hydroxy-di(propan-2-yl)-[2-(2,4,5-trifluorophenyl)ethyl]silane
CID 90172693
4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid
CID 119357519
2-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 4079657

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid?
The IUPAC name of 4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid (CID 90734315) is 4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid.
What is the SMILES notation for 4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid?
The canonical SMILES for 4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid is CC(CCc1cc(F)c(F)cc1F)NC(=O)O.
What is the InChIKey of 4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid?
The InChIKey is FDXLAYJDCLTZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-6(15-11(16)17)2-3-7-4-9(13)10(14)5-8(7)12/h4-6,15H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid?
4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid has a molecular weight of 247.22 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid is sourced from PubChem (CID 90734315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).