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

C19H17ClF3NO3 — CID 175253112

IUPAC[7-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCC1(C)COc2cc(-c3cccc(C(F)(F)F)c3Cl)ccc2C1OC(N)=O
InChIInChI=1S/C19H17ClF3NO3/c1-18(2)9-26-14-8-10(6-7-12(14)16(18)27-17(24)25)11-4-3-5-13(15(11)20)19(21,22)23/h3-8,16H,9H2,1-2H3,(H2,24,25)
InChIKeyOQIYNEUFJZOZHI-UHFFFAOYSA-N
MW399.80 g/mol
LogP5.58
Rot. Bonds2

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

[7-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (PubChem CID 175253112) has the molecular formula C19H17ClF3NO3 and a molecular weight of 399.80 g/mol. Its IUPAC name is [7-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
PubChem CID175253112
Molecular FormulaC19H17ClF3NO3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC Name[7-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCC1(C)COc2cc(-c3cccc(C(F)(F)F)c3Cl)ccc2C1OC(N)=O
InChIInChI=1S/C19H17ClF3NO3/c1-18(2)9-26-14-8-10(6-7-12(14)16(18)27-17(24)25)11-4-3-5-13(15(11)20)19(21,22)23/h3-8,16H,9H2,1-2H3,(H2,24,25)
InChIKeyOQIYNEUFJZOZHI-UHFFFAOYSA-N
XLogP5.58
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.80
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The IUPAC name of [7-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (CID 175253112) is [7-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.
What is the SMILES notation for [7-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The canonical SMILES for [7-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is CC1(C)COc2cc(-c3cccc(C(F)(F)F)c3Cl)ccc2C1OC(N)=O.
What is the InChIKey of [7-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The InChIKey is OQIYNEUFJZOZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO3/c1-18(2)9-26-14-8-10(6-7-12(14)16(18)27-17(24)25)11-4-3-5-13(15(11)20)19(21,22)23/h3-8,16H,9H2,1-2H3,(H2,24,25).
What are the key properties of [7-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
[7-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate has a molecular weight of 399.80 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is sourced from PubChem (CID 175253112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).