2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate

C17H13ClF5NO4 — CID 18966686

IUPAC2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
SMILESO=C(NCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl)OCC(F)(F)F
InChIInChI=1S/C17H13ClF5NO4/c18-14-8-12(28-13-6-10(19)5-11(20)7-13)1-2-15(14)26-4-3-24-16(25)27-9-17(21,22)23/h1-2,5-8H,3-4,9H2,(H,24,25)
InChIKeyMQKAGLQLNGCYMS-UHFFFAOYSA-N
MW425.74 g/mol
LogP5.08
Rot. Bonds7

About 2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate

2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate (PubChem CID 18966686) has the molecular formula C17H13ClF5NO4 and a molecular weight of 425.74 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
PubChem CID18966686
Molecular FormulaC17H13ClF5NO4
Molecular Weight425.74 g/mol
Exact Mass425.05
IUPAC Name2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
SMILESO=C(NCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl)OCC(F)(F)F
InChIInChI=1S/C17H13ClF5NO4/c18-14-8-12(28-13-6-10(19)5-11(20)7-13)1-2-15(14)26-4-3-24-16(25)27-9-17(21,22)23/h1-2,5-8H,3-4,9H2,(H,24,25)
InChIKeyMQKAGLQLNGCYMS-UHFFFAOYSA-N
XLogP5.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.74
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966667
2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid
CID 57257814
propan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966731
1-ethoxyethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966639
1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 54139372
2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 18966710
methyl N-[2-(2-chloro-4-fluorophenoxy)ethyl]carbamate
CID 113102971
2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 18966722
ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate
CID 54531452
butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 54238460
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2,2,2-trifluoroethanamine
CID 55093296
N-[2-(2-chloro-4-fluorophenoxy)ethyl]propanamide
CID 113102910

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate (CID 18966686) is 2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate is O=C(NCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
The InChIKey is MQKAGLQLNGCYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF5NO4/c18-14-8-12(28-13-6-10(19)5-11(20)7-13)1-2-15(14)26-4-3-24-16(25)27-9-17(21,22)23/h1-2,5-8H,3-4,9H2,(H,24,25).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate has a molecular weight of 425.74 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate is sourced from PubChem (CID 18966686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).