[7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate

C19H17ClF3NO4 — CID 175252967

IUPAC[7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCC1(C)COc2cc(-c3cc(OC(F)(F)F)ccc3Cl)ccc2C1OC(N)=O
InChIInChI=1S/C19H17ClF3NO4/c1-18(2)9-26-15-7-10(3-5-12(15)16(18)27-17(24)25)13-8-11(4-6-14(13)20)28-19(21,22)23/h3-8,16H,9H2,1-2H3,(H2,24,25)
InChIKeyGAKZZYNMLJTNPK-UHFFFAOYSA-N
MW415.80 g/mol
LogP5.46
Rot. Bonds3

About [7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate

[7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (PubChem CID 175252967) has the molecular formula C19H17ClF3NO4 and a molecular weight of 415.80 g/mol. Its IUPAC name is [7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
PubChem CID175252967
Molecular FormulaC19H17ClF3NO4
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC Name[7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCC1(C)COc2cc(-c3cc(OC(F)(F)F)ccc3Cl)ccc2C1OC(N)=O
InChIInChI=1S/C19H17ClF3NO4/c1-18(2)9-26-15-7-10(3-5-12(15)16(18)27-17(24)25)13-8-11(4-6-14(13)20)28-19(21,22)23/h3-8,16H,9H2,1-2H3,(H2,24,25)
InChIKeyGAKZZYNMLJTNPK-UHFFFAOYSA-N
XLogP5.46
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.80
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175252980
(3,3-dimethyl-7-naphthalen-2-yl-2,4-dihydrochromen-4-yl) carbamate
CID 175253181
[3,3-dimethyl-7-(3-phenylphenyl)-2,4-dihydrochromen-4-yl] carbamate
CID 175254067
[7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253227
[7-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253203
[7-(4-methoxy-3,5-dimethylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253132
(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydrochromen-4-yl) carbamate
CID 175253943
[7-(2-methoxy-4-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253017
(3,3-dimethyl-7-quinolin-6-yl-2,4-dihydrochromen-4-yl) carbamate
CID 175253946
[7-(1-benzyl-6-oxo-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253075
[2,2-dimethyl-5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroinden-1-yl] carbamate
CID 175296610
[7-[(E)-2-(3-fluorophenyl)ethenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253151

Frequently Asked Questions

What is the IUPAC name of [7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The IUPAC name of [7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (CID 175252967) is [7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.
What is the SMILES notation for [7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The canonical SMILES for [7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is CC1(C)COc2cc(-c3cc(OC(F)(F)F)ccc3Cl)ccc2C1OC(N)=O.
What is the InChIKey of [7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The InChIKey is GAKZZYNMLJTNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO4/c1-18(2)9-26-15-7-10(3-5-12(15)16(18)27-17(24)25)13-8-11(4-6-14(13)20)28-19(21,22)23/h3-8,16H,9H2,1-2H3,(H2,24,25).
What are the key properties of [7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
[7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate has a molecular weight of 415.80 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is sourced from PubChem (CID 175252967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).