[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid

C17H14F3NO3 — CID 68965592

IUPAC[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
SMILESO=C(O)NCC1Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2O1
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)12-6-4-10(5-7-12)14-3-1-2-11-8-13(24-15(11)14)9-21-16(22)23/h1-7,13,21H,8-9H2,(H,22,23)
InChIKeyCXXGBLLRNMXNCR-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.94
Rot. Bonds3

About [7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid

[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid (PubChem CID 68965592) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is [7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
PubChem CID68965592
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
SMILESO=C(O)NCC1Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2O1
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)12-6-4-10(5-7-12)14-3-1-2-11-8-13(24-15(11)14)9-21-16(22)23/h1-7,13,21H,8-9H2,(H,22,23)
InChIKeyCXXGBLLRNMXNCR-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 [7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid?
The IUPAC name of [7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid (CID 68965592) is [7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid.
What is the SMILES notation for [7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid?
The canonical SMILES for [7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid is O=C(O)NCC1Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2O1.
What is the InChIKey of [7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid?
The InChIKey is CXXGBLLRNMXNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c18-17(19,20)12-6-4-10(5-7-12)14-3-1-2-11-8-13(24-15(11)14)9-21-16(22)23/h1-7,13,21H,8-9H2,(H,22,23).
What are the key properties of [7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid?
[7-[4-(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 [7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid is sourced from PubChem (CID 68965592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).