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

C23H21F4N3O2 — CID 69266372

IUPACethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CN(c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cc1N
InChIInChI=1S/C23H21F4N3O2/c1-2-32-22(31)29-21-11-6-15(12-20(21)28)14-30(18-9-7-17(24)8-10-18)19-5-3-4-16(13-19)23(25,26)27/h3-13H,2,14,28H2,1H3,(H,29,31)
InChIKeyHTQPZNSQOPJYFX-UHFFFAOYSA-N
MW447.43 g/mol
LogP6.33
Rot. Bonds6

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

ethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate (PubChem CID 69266372) has the molecular formula C23H21F4N3O2 and a molecular weight of 447.43 g/mol. Its IUPAC name is ethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate
PubChem CID69266372
Molecular FormulaC23H21F4N3O2
Molecular Weight447.43 g/mol
Exact Mass447.16
IUPAC Nameethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CN(c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cc1N
InChIInChI=1S/C23H21F4N3O2/c1-2-32-22(31)29-21-11-6-15(12-20(21)28)14-30(18-9-7-17(24)8-10-18)19-5-3-4-16(13-19)23(25,26)27/h3-13H,2,14,28H2,1H3,(H,29,31)
InChIKeyHTQPZNSQOPJYFX-UHFFFAOYSA-N
XLogP6.33
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 56.33
H-Bond Donors ≤ 52
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-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
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate
CID 11722512
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid
CID 72548935
ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate
CID 71558372
ethyl N-[2-amino-4-[(5-chlorothiophen-2-yl)methyl-ethylamino]phenyl]carbamate
CID 68511984
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
ethyl N-[2-amino-6-(4-fluoro-N-methylanilino)-3-pyridinyl]carbamate
CID 66509094
ethyl N-[2-[N-acetyl-3-(trifluoromethyl)anilino]ethyl]carbamate
CID 113061465
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate (CID 69266372) is ethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate is CCOC(=O)Nc1ccc(CN(c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cc1N.
What is the InChIKey of ethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate?
The InChIKey is HTQPZNSQOPJYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O2/c1-2-32-22(31)29-21-11-6-15(12-20(21)28)14-30(18-9-7-17(24)8-10-18)19-5-3-4-16(13-19)23(25,26)27/h3-13H,2,14,28H2,1H3,(H,29,31).
What are the key properties of ethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate?
ethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate has a molecular weight of 447.43 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate is sourced from PubChem (CID 69266372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).