[3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid

C18H13BrF7NO2 — CID 87565517

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid
SMILESCC(c1cc(F)ccc1Br)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C18H13BrF7NO2/c1-9(14-7-13(20)2-3-15(14)19)27(16(28)29)8-10-4-11(17(21,22)23)6-12(5-10)18(24,25)26/h2-7,9H,8H2,1H3,(H,28,29)
InChIKeyNZIKBLAQCPWRJZ-UHFFFAOYSA-N
MW488.20 g/mol
LogP6.87
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid

[3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid (PubChem CID 87565517) has the molecular formula C18H13BrF7NO2 and a molecular weight of 488.20 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid
PubChem CID87565517
Molecular FormulaC18H13BrF7NO2
Molecular Weight488.20 g/mol
Exact Mass487.00
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid
SMILESCC(c1cc(F)ccc1Br)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C18H13BrF7NO2/c1-9(14-7-13(20)2-3-15(14)19)27(16(28)29)8-10-4-11(17(21,22)23)6-12(5-10)18(24,25)26/h2-7,9H,8H2,1H3,(H,28,29)
InChIKeyNZIKBLAQCPWRJZ-UHFFFAOYSA-N
XLogP6.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.20
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid (CID 87565517) is [3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid is CC(c1cc(F)ccc1Br)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid?
The InChIKey is NZIKBLAQCPWRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF7NO2/c1-9(14-7-13(20)2-3-15(14)19)27(16(28)29)8-10-4-11(17(21,22)23)6-12(5-10)18(24,25)26/h2-7,9H,8H2,1H3,(H,28,29).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid?
[3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid has a molecular weight of 488.20 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl-[1-(2-bromo-5-fluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 87565517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).