propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate

C19H20BrF3N2O2 — CID 67267168

IUPACpropyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate
SMILESCCCOC(=O)Nc1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C19H20BrF3N2O2/c1-3-10-27-18(26)24-17-9-8-15(11-16(17)20)25(2)12-13-4-6-14(7-5-13)19(21,22)23/h4-9,11H,3,10,12H2,1-2H3,(H,24,26)
InChIKeyTXNONQHAXVVONT-UHFFFAOYSA-N
MW445.28 g/mol
LogP6.06
Rot. Bonds6

About propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate

propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate (PubChem CID 67267168) has the molecular formula C19H20BrF3N2O2 and a molecular weight of 445.28 g/mol. Its IUPAC name is propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namepropyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate
PubChem CID67267168
Molecular FormulaC19H20BrF3N2O2
Molecular Weight445.28 g/mol
Exact Mass444.07
IUPAC Namepropyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate
SMILESCCCOC(=O)Nc1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C19H20BrF3N2O2/c1-3-10-27-18(26)24-17-9-8-15(11-16(17)20)25(2)12-13-4-6-14(7-5-13)19(21,22)23/h4-9,11H,3,10,12H2,1-2H3,(H,24,26)
InChIKeyTXNONQHAXVVONT-UHFFFAOYSA-N
XLogP6.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.28
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate?
The IUPAC name of propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate (CID 67267168) is propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate.
What is the SMILES notation for propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate?
The canonical SMILES for propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate is CCCOC(=O)Nc1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)cc1Br.
What is the InChIKey of propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate?
The InChIKey is TXNONQHAXVVONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF3N2O2/c1-3-10-27-18(26)24-17-9-8-15(11-16(17)20)25(2)12-13-4-6-14(7-5-13)19(21,22)23/h4-9,11H,3,10,12H2,1-2H3,(H,24,26).
What are the key properties of propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate?
propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate has a molecular weight of 445.28 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate is sourced from PubChem (CID 67267168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).