[7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate

C17H14F3NO3S — CID 175252968

IUPAC[7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate
SMILESNC(=O)OC1CCSc2cc(-c3cccc(OC(F)(F)F)c3)ccc21
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)24-12-3-1-2-10(8-12)11-4-5-13-14(23-16(21)22)6-7-25-15(13)9-11/h1-5,8-9,14H,6-7H2,(H2,21,22)
InChIKeyKVYOSYRTSQTDKN-UHFFFAOYSA-N
MW369.36 g/mol
LogP4.88
Rot. Bonds3

About [7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate

[7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate (PubChem CID 175252968) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is [7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate
PubChem CID175252968
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Name[7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate
SMILESNC(=O)OC1CCSc2cc(-c3cccc(OC(F)(F)F)c3)ccc21
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)24-12-3-1-2-10(8-12)11-4-5-13-14(23-16(21)22)6-7-25-15(13)9-11/h1-5,8-9,14H,6-7H2,(H2,21,22)
InChIKeyKVYOSYRTSQTDKN-UHFFFAOYSA-N
XLogP4.88
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate
CID 175252925
[6-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl] carbamate
CID 175296578
[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate
CID 175253933
[6-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl] carbamate
CID 175568925
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
3-bromo-5-[3-(trifluoromethoxy)phenyl]benzamide
CID 170460021
1-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethanol
CID 154304845
2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514336
[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253063
1-(difluoromethoxy)-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622409
[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253908
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134632735

Frequently Asked Questions

What is the IUPAC name of [7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate?
The IUPAC name of [7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate (CID 175252968) is [7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate.
What is the SMILES notation for [7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate?
The canonical SMILES for [7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate is NC(=O)OC1CCSc2cc(-c3cccc(OC(F)(F)F)c3)ccc21.
What is the InChIKey of [7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate?
The InChIKey is KVYOSYRTSQTDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c18-17(19,20)24-12-3-1-2-10(8-12)11-4-5-13-14(23-16(21)22)6-7-25-15(13)9-11/h1-5,8-9,14H,6-7H2,(H2,21,22).
What are the key properties of [7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate?
[7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate has a molecular weight of 369.36 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate is sourced from PubChem (CID 175252968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).