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

C18H17F4N3O2 — CID 139593251

IUPACcyclopropyl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILESNc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C18H17F4N3O2/c19-15-13(24-9-10-1-3-11(4-2-10)18(20,21)22)7-8-14(16(15)23)25-17(26)27-12-5-6-12/h1-4,7-8,12,24H,5-6,9,23H2,(H,25,26)
InChIKeyABYIXDBMGLFCSO-UHFFFAOYSA-N
MW383.35 g/mol
LogP4.75
Rot. Bonds5

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

cyclopropyl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate (PubChem CID 139593251) has the molecular formula C18H17F4N3O2 and a molecular weight of 383.35 g/mol. Its IUPAC name is cyclopropyl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate.

Molecular Properties

Compound Namecyclopropyl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
PubChem CID139593251
Molecular FormulaC18H17F4N3O2
Molecular Weight383.35 g/mol
Exact Mass383.13
IUPAC Namecyclopropyl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILESNc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C18H17F4N3O2/c19-15-13(24-9-10-1-3-11(4-2-10)18(20,21)22)7-8-14(16(15)23)25-17(26)27-12-5-6-12/h1-4,7-8,12,24H,5-6,9,23H2,(H,25,26)
InChIKeyABYIXDBMGLFCSO-UHFFFAOYSA-N
XLogP4.75
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ezogabine
CID 121892
ethyl N-[2-amino-4-[(2,4,6-trimethylphenyl)methylamino]phenyl]carbamate
CID 23188887
Retigabine derivative 10g
CID 155567226
Carbamic acid, N-(2-amino-3-fluoro-4-(((4-fluorophenyl)methyl)amino)phenyl)-, ethyl ester
CID 71812240
ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate
CID 90377311
Ethyl (2-amino-3-fluoro-4-((4-(trifluoromethyl)benzyl)amino)phenyl)carbamate
CID 124203920
ethyl N-[2-amino-3-fluoro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 132226007
ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-lambda6-sulfanyl)phenyl]methylamino]phenyl]carbamate
CID 134493529
cyclopropyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 146202051
cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 146202055
cyclopropyl N-[2-amino-3,5-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 146202059
propan-2-yl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 146202082

Frequently Asked Questions

What is the IUPAC name of cyclopropyl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The IUPAC name of cyclopropyl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate (CID 139593251) is cyclopropyl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate.
What is the SMILES notation for cyclopropyl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The canonical SMILES for cyclopropyl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate is Nc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)cc2)c1F.
What is the InChIKey of cyclopropyl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The InChIKey is ABYIXDBMGLFCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O2/c19-15-13(24-9-10-1-3-11(4-2-10)18(20,21)22)7-8-14(16(15)23)25-17(26)27-12-5-6-12/h1-4,7-8,12,24H,5-6,9,23H2,(H,25,26).
What are the key properties of cyclopropyl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
cyclopropyl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate has a molecular weight of 383.35 g/mol, XLogP of 4.75, 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-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate is sourced from PubChem (CID 139593251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).