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

C17H14F3NO2S — CID 175252925

IUPAC[7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate
SMILESNC(=O)OC1CCSc2cc(-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C17H14F3NO2S/c18-17(19,20)12-3-1-2-10(8-12)11-4-5-13-14(23-16(21)22)6-7-24-15(13)9-11/h1-5,8-9,14H,6-7H2,(H2,21,22)
InChIKeyKYJKSQISBUPPRW-UHFFFAOYSA-N
MW353.37 g/mol
LogP5.00
Rot. Bonds2

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

[7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate (PubChem CID 175252925) has the molecular formula C17H14F3NO2S and a molecular weight of 353.37 g/mol. Its IUPAC name is [7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate
PubChem CID175252925
Molecular FormulaC17H14F3NO2S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name[7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate
SMILESNC(=O)OC1CCSc2cc(-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C17H14F3NO2S/c18-17(19,20)12-3-1-2-10(8-12)11-4-5-13-14(23-16(21)22)6-7-24-15(13)9-11/h1-5,8-9,14H,6-7H2,(H2,21,22)
InChIKeyKYJKSQISBUPPRW-UHFFFAOYSA-N
XLogP5.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.37
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate
CID 175252968
[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175254109
[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253908
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzamide
CID 7536993
[6-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl] carbamate
CID 175296578
7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 82541502
N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]benzamide
CID 166329824
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
4-[3-(trifluoromethyl)phenyl]aniline
CID 2760739
N-(2,3-dihydro-1H-inden-1-yl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 46082792
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861

Frequently Asked Questions

What is the IUPAC name of [7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate?
The IUPAC name of [7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate (CID 175252925) is [7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate.
What is the SMILES notation for [7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate?
The canonical SMILES for [7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate is NC(=O)OC1CCSc2cc(-c3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of [7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate?
The InChIKey is KYJKSQISBUPPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2S/c18-17(19,20)12-3-1-2-10(8-12)11-4-5-13-14(23-16(21)22)6-7-24-15(13)9-11/h1-5,8-9,14H,6-7H2,(H2,21,22).
What are the key properties of [7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate?
[7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate has a molecular weight of 353.37 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-yl] carbamate is sourced from PubChem (CID 175252925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).