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

C18H16F5N3O2 — CID 146202051

IUPACcyclopropyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILESNc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)cc2F)c1F
InChIInChI=1S/C18H16F5N3O2/c19-12-7-10(18(21,22)23)2-1-9(12)8-25-13-5-6-14(16(24)15(13)20)26-17(27)28-11-3-4-11/h1-2,5-7,11,25H,3-4,8,24H2,(H,26,27)
InChIKeyDPTLGRURUYVEOK-UHFFFAOYSA-N
MW401.34 g/mol
LogP4.89
Rot. Bonds5

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

cyclopropyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate (PubChem CID 146202051) has the molecular formula C18H16F5N3O2 and a molecular weight of 401.34 g/mol. Its IUPAC name is cyclopropyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate.

Molecular Properties

Compound Namecyclopropyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
PubChem CID146202051
Molecular FormulaC18H16F5N3O2
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Namecyclopropyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILESNc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)cc2F)c1F
InChIInChI=1S/C18H16F5N3O2/c19-12-7-10(18(21,22)23)2-1-9(12)8-25-13-5-6-14(16(24)15(13)20)26-17(27)28-11-3-4-11/h1-2,5-7,11,25H,3-4,8,24H2,(H,26,27)
InChIKeyDPTLGRURUYVEOK-UHFFFAOYSA-N
XLogP4.89
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.89
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-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The IUPAC name of cyclopropyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate (CID 146202051) is cyclopropyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate.
What is the SMILES notation for cyclopropyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The canonical SMILES for cyclopropyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate is Nc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)cc2F)c1F.
What is the InChIKey of cyclopropyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The InChIKey is DPTLGRURUYVEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N3O2/c19-12-7-10(18(21,22)23)2-1-9(12)8-25-13-5-6-14(16(24)15(13)20)26-17(27)28-11-3-4-11/h1-2,5-7,11,25H,3-4,8,24H2,(H,26,27).
What are the key properties of cyclopropyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
cyclopropyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate has a molecular weight of 401.34 g/mol, XLogP of 4.89, 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-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate is sourced from PubChem (CID 146202051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).