[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid

C17H14F3NO3 — CID 68964222

IUPAC[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
SMILESO=C(O)NCC1Cc2c(cccc2-c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)14-6-2-1-4-12(14)11-5-3-7-15-13(11)8-10(24-15)9-21-16(22)23/h1-7,10,21H,8-9H2,(H,22,23)
InChIKeyHXICXJLGIXHURX-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.94
Rot. Bonds3

About [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid

[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid (PubChem CID 68964222) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
PubChem CID68964222
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
SMILESO=C(O)NCC1Cc2c(cccc2-c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)14-6-2-1-4-12(14)11-5-3-7-15-13(11)8-10(24-15)9-21-16(22)23/h1-7,10,21H,8-9H2,(H,22,23)
InChIKeyHXICXJLGIXHURX-UHFFFAOYSA-N
XLogP3.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid?
The IUPAC name of [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid (CID 68964222) is [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid.
What is the SMILES notation for [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid?
The canonical SMILES for [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid is O=C(O)NCC1Cc2c(cccc2-c2ccccc2C(F)(F)F)O1.
What is the InChIKey of [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid?
The InChIKey is HXICXJLGIXHURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c18-17(19,20)14-6-2-1-4-12(14)11-5-3-7-15-13(11)8-10(24-15)9-21-16(22)23/h1-7,10,21H,8-9H2,(H,22,23).
What are the key properties of [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid?
[4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid has a molecular weight of 337.30 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid is sourced from PubChem (CID 68964222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).