1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid

C18H20FNO2 — CID 68990376

IUPAC1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid
SMILESCCCC(NC(=O)O)c1cccc(F)c1-c1cccc(C)c1
InChIInChI=1S/C18H20FNO2/c1-3-6-16(20-18(21)22)14-9-5-10-15(19)17(14)13-8-4-7-12(2)11-13/h4-5,7-11,16,20H,3,6H2,1-2H3,(H,21,22)
InChIKeyXNBQFRBJCIPDRN-UHFFFAOYSA-N
MW301.36 g/mol
LogP4.91
Rot. Bonds5

About 1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid

1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid (PubChem CID 68990376) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid.

Molecular Properties

Compound Name1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid
PubChem CID68990376
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid
SMILESCCCC(NC(=O)O)c1cccc(F)c1-c1cccc(C)c1
InChIInChI=1S/C18H20FNO2/c1-3-6-16(20-18(21)22)14-9-5-10-15(19)17(14)13-8-4-7-12(2)11-13/h4-5,7-11,16,20H,3,6H2,1-2H3,(H,21,22)
InChIKeyXNBQFRBJCIPDRN-UHFFFAOYSA-N
XLogP4.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid?
The IUPAC name of 1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid (CID 68990376) is 1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid.
What is the SMILES notation for 1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid?
The canonical SMILES for 1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid is CCCC(NC(=O)O)c1cccc(F)c1-c1cccc(C)c1.
What is the InChIKey of 1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid?
The InChIKey is XNBQFRBJCIPDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-3-6-16(20-18(21)22)14-9-5-10-15(19)17(14)13-8-4-7-12(2)11-13/h4-5,7-11,16,20H,3,6H2,1-2H3,(H,21,22).
What are the key properties of 1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid?
1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid has a molecular weight of 301.36 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid is sourced from PubChem (CID 68990376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).