propan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate

C18H19F4N3O2 — CID 146202082

IUPACpropan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
InChIInChI=1S/C18H19F4N3O2/c1-10(2)27-17(26)25-14-8-7-13(15(19)16(14)23)24-9-11-3-5-12(6-4-11)18(20,21)22/h3-8,10,24H,9,23H2,1-2H3,(H,25,26)
InChIKeyVVKKYVHQVIAKFS-UHFFFAOYSA-N
MW385.36 g/mol
LogP5.00
Rot. Bonds5

About propan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate

propan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate (PubChem CID 146202082) has the molecular formula C18H19F4N3O2 and a molecular weight of 385.36 g/mol. Its IUPAC name is propan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
PubChem CID146202082
Molecular FormulaC18H19F4N3O2
Molecular Weight385.36 g/mol
Exact Mass385.14
IUPAC Namepropan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
InChIInChI=1S/C18H19F4N3O2/c1-10(2)27-17(26)25-14-8-7-13(15(19)16(14)23)24-9-11-3-5-12(6-4-11)18(20,21)22/h3-8,10,24H,9,23H2,1-2H3,(H,25,26)
InChIKeyVVKKYVHQVIAKFS-UHFFFAOYSA-N
XLogP5.00
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate (CID 146202082) is propan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N.
What is the InChIKey of propan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The InChIKey is VVKKYVHQVIAKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O2/c1-10(2)27-17(26)25-14-8-7-13(15(19)16(14)23)24-9-11-3-5-12(6-4-11)18(20,21)22/h3-8,10,24H,9,23H2,1-2H3,(H,25,26).
What are the key properties of propan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
propan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate has a molecular weight of 385.36 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate is sourced from PubChem (CID 146202082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).