[7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate

C17H13ClF3NO3 — CID 175252937

IUPAC[7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(-c3cc(Cl)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C17H13ClF3NO3/c18-12-6-10(5-11(8-12)17(19,20)21)9-1-2-13-14(25-16(22)23)3-4-24-15(13)7-9/h1-2,5-8,14H,3-4H2,(H2,22,23)
InChIKeyNETCUTOQJHXBAK-UHFFFAOYSA-N
MW371.74 g/mol
LogP4.94
Rot. Bonds2

About [7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate

[7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175252937) has the molecular formula C17H13ClF3NO3 and a molecular weight of 371.74 g/mol. Its IUPAC name is [7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175252937
Molecular FormulaC17H13ClF3NO3
Molecular Weight371.74 g/mol
Exact Mass371.05
IUPAC Name[7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(-c3cc(Cl)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C17H13ClF3NO3/c18-12-6-10(5-11(8-12)17(19,20)21)9-1-2-13-14(25-16(22)23)3-4-24-15(13)7-9/h1-2,5-8,14H,3-4H2,(H2,22,23)
InChIKeyNETCUTOQJHXBAK-UHFFFAOYSA-N
XLogP4.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175252937) is [7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate is NC(=O)OC1CCOc2cc(-c3cc(Cl)cc(C(F)(F)F)c3)ccc21.
What is the InChIKey of [7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is NETCUTOQJHXBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO3/c18-12-6-10(5-11(8-12)17(19,20)21)9-1-2-13-14(25-16(22)23)3-4-24-15(13)7-9/h1-2,5-8,14H,3-4H2,(H2,22,23).
What are the key properties of [7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate?
[7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 371.74 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175252937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).