[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate

C19H18F3NO4 — CID 175253933

IUPAC[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate
SMILESCC1(C)CC(OC(N)=O)c2ccc(-c3cccc(OC(F)(F)F)c3)cc2O1
InChIInChI=1S/C19H18F3NO4/c1-18(2)10-16(25-17(23)24)14-7-6-12(9-15(14)27-18)11-4-3-5-13(8-11)26-19(20,21)22/h3-9,16H,10H2,1-2H3,(H2,23,24)
InChIKeyZLBFLAWRJKZQJB-UHFFFAOYSA-N
MW381.35 g/mol
LogP4.95
Rot. Bonds3

About [2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate

[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate (PubChem CID 175253933) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is [2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate.

Molecular Properties

Compound Name[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate
PubChem CID175253933
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate
SMILESCC1(C)CC(OC(N)=O)c2ccc(-c3cccc(OC(F)(F)F)c3)cc2O1
InChIInChI=1S/C19H18F3NO4/c1-18(2)10-16(25-17(23)24)14-7-6-12(9-15(14)27-18)11-4-3-5-13(8-11)26-19(20,21)22/h3-9,16H,10H2,1-2H3,(H2,23,24)
InChIKeyZLBFLAWRJKZQJB-UHFFFAOYSA-N
XLogP4.95
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate?
The IUPAC name of [2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate (CID 175253933) is [2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate.
What is the SMILES notation for [2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate?
The canonical SMILES for [2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate is CC1(C)CC(OC(N)=O)c2ccc(-c3cccc(OC(F)(F)F)c3)cc2O1.
What is the InChIKey of [2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate?
The InChIKey is ZLBFLAWRJKZQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-18(2)10-16(25-17(23)24)14-7-6-12(9-15(14)27-18)11-4-3-5-13(8-11)26-19(20,21)22/h3-9,16H,10H2,1-2H3,(H2,23,24).
What are the key properties of [2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate?
[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate has a molecular weight of 381.35 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate is sourced from PubChem (CID 175253933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).