[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid

C10H8F3NO3 — CID 170429678

IUPAC[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid
SMILESO=C(O)NC1COc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)5-1-2-6-7(14-9(15)16)4-17-8(6)3-5/h1-3,7,14H,4H2,(H,15,16)
InChIKeyPAPCZLUTRXYORW-UHFFFAOYSA-N
MW247.17 g/mol
LogP2.41
Rot. Bonds1

About [6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid

[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid (PubChem CID 170429678) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is [6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid.

Molecular Properties

Compound Name[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid
PubChem CID170429678
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid
SMILESO=C(O)NC1COc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)5-1-2-6-7(14-9(15)16)4-17-8(6)3-5/h1-3,7,14H,4H2,(H,15,16)
InChIKeyPAPCZLUTRXYORW-UHFFFAOYSA-N
XLogP2.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(6-methyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464465
N-(2,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464595
6-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 79982701
1-(3,3-Difluorocyclohexyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-3-yl)urea
CID 136543883
7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 43511838
tert-butyl N-[(1R)-1-[2-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 68344544
[4-[2-(Trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
CID 68964222
[2-Phenyl-1-[7-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid
CID 68964641
[7-[4-(Trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
CID 68965592
[7-(Trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
CID 69108153
[2-Phenyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]carbamic acid
CID 69758022
benzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate
CID 71237545

Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid?
The IUPAC name of [6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid (CID 170429678) is [6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid.
What is the SMILES notation for [6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid?
The canonical SMILES for [6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid is O=C(O)NC1COc2cc(C(F)(F)F)ccc21.
What is the InChIKey of [6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid?
The InChIKey is PAPCZLUTRXYORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-10(12,13)5-1-2-6-7(14-9(15)16)4-17-8(6)3-5/h1-3,7,14H,4H2,(H,15,16).
What are the key properties of [6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid?
[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid has a molecular weight of 247.17 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid is sourced from PubChem (CID 170429678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).