[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate

C17H13F4NO3 — CID 175252929

IUPAC[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C17H13F4NO3/c18-13-4-2-9(7-12(13)17(19,20)21)10-1-3-11-14(25-16(22)23)5-6-24-15(11)8-10/h1-4,7-8,14H,5-6H2,(H2,22,23)
InChIKeyBVJRBMOIULSTTF-UHFFFAOYSA-N
MW355.29 g/mol
LogP4.43
Rot. Bonds2

About [7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate

[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175252929) has the molecular formula C17H13F4NO3 and a molecular weight of 355.29 g/mol. Its IUPAC name is [7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175252929
Molecular FormulaC17H13F4NO3
Molecular Weight355.29 g/mol
Exact Mass355.08
IUPAC Name[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C17H13F4NO3/c18-13-4-2-9(7-12(13)17(19,20)21)10-1-3-11-14(25-16(22)23)5-6-24-15(11)8-10/h1-4,7-8,14H,5-6H2,(H2,22,23)
InChIKeyBVJRBMOIULSTTF-UHFFFAOYSA-N
XLogP4.43
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175252929) is [7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate is NC(=O)OC1CCOc2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc21.
What is the InChIKey of [7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is BVJRBMOIULSTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4NO3/c18-13-4-2-9(7-12(13)17(19,20)21)10-1-3-11-14(25-16(22)23)5-6-24-15(11)8-10/h1-4,7-8,14H,5-6H2,(H2,22,23).
What are the key properties of [7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate?
[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 355.29 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175252929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).