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

C17H16F5N3O2 — CID 146202085

IUPACethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2F)c(F)c1N
InChIInChI=1S/C17H16F5N3O2/c1-2-27-16(26)25-13-6-5-12(14(19)15(13)23)24-8-9-3-4-10(7-11(9)18)17(20,21)22/h3-7,24H,2,8,23H2,1H3,(H,25,26)
InChIKeyHTEOQKUNHVRAEB-UHFFFAOYSA-N
MW389.32 g/mol
LogP4.75
Rot. Bonds5

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

ethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate (PubChem CID 146202085) has the molecular formula C17H16F5N3O2 and a molecular weight of 389.32 g/mol. Its IUPAC name is ethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
PubChem CID146202085
Molecular FormulaC17H16F5N3O2
Molecular Weight389.32 g/mol
Exact Mass389.12
IUPAC Nameethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2F)c(F)c1N
InChIInChI=1S/C17H16F5N3O2/c1-2-27-16(26)25-13-6-5-12(14(19)15(13)23)24-8-9-3-4-10(7-11(9)18)17(20,21)22/h3-7,24H,2,8,23H2,1H3,(H,25,26)
InChIKeyHTEOQKUNHVRAEB-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 ≤ 500389.32
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

ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 10269475
ethyl N-[2-amino-3-fluoro-4-[(5-methyl-2-pyridinyl)methylamino]phenyl]carbamate
CID 157083674
ethyl N-[2-amino-6-[(2,4-difluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 10426258
ethyl N-[2-amino-4-[(2-fluorophenyl)methylamino]phenyl]carbamate
CID 129011684
ethyl N-[2-amino-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-methylbenzene-1,3-diamine;2-fluoro-4-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,3-diamine;2-fluoro-4-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,3-diamine;2-fluoro-4-methyl-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-diamine;methane
CID 162020812
1-(2,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687808
ethyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3733924
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate
CID 11722512
N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide
CID 166970035
1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687858
methyl N-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]carbamate
CID 112556113

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate (CID 146202085) is ethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2F)c(F)c1N.
What is the InChIKey of ethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The InChIKey is HTEOQKUNHVRAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3O2/c1-2-27-16(26)25-13-6-5-12(14(19)15(13)23)24-8-9-3-4-10(7-11(9)18)17(20,21)22/h3-7,24H,2,8,23H2,1H3,(H,25,26).
What are the key properties of ethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
ethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate has a molecular weight of 389.32 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 ethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate is sourced from PubChem (CID 146202085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).