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

C18H17BrClF2NO4 — CID 54139372

IUPAC1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
SMILESCC(CBr)OC(=O)NCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl
InChIInChI=1S/C18H17BrClF2NO4/c1-11(10-19)26-18(24)23-4-5-25-17-3-2-14(9-16(17)20)27-15-7-12(21)6-13(22)8-15/h2-3,6-9,11H,4-5,10H2,1H3,(H,23,24)
InChIKeyNZZSUNYWWRLSPY-UHFFFAOYSA-N
MW464.69 g/mol
LogP5.30
Rot. Bonds8

About 1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate

1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate (PubChem CID 54139372) has the molecular formula C18H17BrClF2NO4 and a molecular weight of 464.69 g/mol. Its IUPAC name is 1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Name1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
PubChem CID54139372
Molecular FormulaC18H17BrClF2NO4
Molecular Weight464.69 g/mol
Exact Mass463.00
IUPAC Name1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
SMILESCC(CBr)OC(=O)NCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl
InChIInChI=1S/C18H17BrClF2NO4/c1-11(10-19)26-18(24)23-4-5-25-17-3-2-14(9-16(17)20)27-15-7-12(21)6-13(22)8-15/h2-3,6-9,11H,4-5,10H2,1H3,(H,23,24)
InChIKeyNZZSUNYWWRLSPY-UHFFFAOYSA-N
XLogP5.30
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid
CID 57257814
2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966667
2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966686
butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 54238460
but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 54420868
methyl N-[2-(2-chloro-4-fluorophenoxy)ethyl]carbamate
CID 113102971
2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 18966710
N-[2-(2-chloro-4-propan-2-yloxyphenoxy)ethyl]cyclopropanecarboxamide
CID 54403626
2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 18966722
N-[2-(2-chloro-4-fluorophenoxy)ethyl]propanamide
CID 113102910

Frequently Asked Questions

What is the IUPAC name of 1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
The IUPAC name of 1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate (CID 54139372) is 1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate.
What is the SMILES notation for 1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
The canonical SMILES for 1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate is CC(CBr)OC(=O)NCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl.
What is the InChIKey of 1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
The InChIKey is NZZSUNYWWRLSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClF2NO4/c1-11(10-19)26-18(24)23-4-5-25-17-3-2-14(9-16(17)20)27-15-7-12(21)6-13(22)8-15/h2-3,6-9,11H,4-5,10H2,1H3,(H,23,24).
What are the key properties of 1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate has a molecular weight of 464.69 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate is sourced from PubChem (CID 54139372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).