cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate

C18H15F6N3O2 — CID 146202055

IUPACcyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILESNc1c(F)c(NCc2ccc(C(F)(F)F)cc2F)cc(F)c1NC(=O)OC1CC1
InChIInChI=1S/C18H15F6N3O2/c19-11-5-9(18(22,23)24)2-1-8(11)7-26-13-6-12(20)16(15(25)14(13)21)27-17(28)29-10-3-4-10/h1-2,5-6,10,26H,3-4,7,25H2,(H,27,28)
InChIKeyLAAZKIYSFXBUIV-UHFFFAOYSA-N
MW419.33 g/mol
LogP5.03
Rot. Bonds5

About cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate

cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate (PubChem CID 146202055) has the molecular formula C18H15F6N3O2 and a molecular weight of 419.33 g/mol. Its IUPAC name is cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate.

Molecular Properties

Compound Namecyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
PubChem CID146202055
Molecular FormulaC18H15F6N3O2
Molecular Weight419.33 g/mol
Exact Mass419.11
IUPAC Namecyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILESNc1c(F)c(NCc2ccc(C(F)(F)F)cc2F)cc(F)c1NC(=O)OC1CC1
InChIInChI=1S/C18H15F6N3O2/c19-11-5-9(18(22,23)24)2-1-8(11)7-26-13-6-12(20)16(15(25)14(13)21)27-17(28)29-10-3-4-10/h1-2,5-6,10,26H,3-4,7,25H2,(H,27,28)
InChIKeyLAAZKIYSFXBUIV-UHFFFAOYSA-N
XLogP5.03
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 55.03
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 cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The IUPAC name of cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate (CID 146202055) is cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate.
What is the SMILES notation for cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The canonical SMILES for cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate is Nc1c(F)c(NCc2ccc(C(F)(F)F)cc2F)cc(F)c1NC(=O)OC1CC1.
What is the InChIKey of cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The InChIKey is LAAZKIYSFXBUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O2/c19-11-5-9(18(22,23)24)2-1-8(11)7-26-13-6-12(20)16(15(25)14(13)21)27-17(28)29-10-3-4-10/h1-2,5-6,10,26H,3-4,7,25H2,(H,27,28).
What are the key properties of cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate has a molecular weight of 419.33 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate is sourced from PubChem (CID 146202055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).