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

C17H18F3N3O2 — CID 10269475

IUPACethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C17H18F3N3O2/c1-2-25-16(24)23-15-8-7-13(9-14(15)21)22-10-11-3-5-12(6-4-11)17(18,19)20/h3-9,22H,2,10,21H2,1H3,(H,23,24)
InChIKeyDXXOREOJVZZYGH-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.47
Rot. Bonds5

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

ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate (PubChem CID 10269475) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
PubChem CID10269475
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Nameethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C17H18F3N3O2/c1-2-25-16(24)23-15-8-7-13(9-14(15)21)22-10-11-3-5-12(6-4-11)17(18,19)20/h3-9,22H,2,10,21H2,1H3,(H,23,24)
InChIKeyDXXOREOJVZZYGH-UHFFFAOYSA-N
XLogP4.47
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.47
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-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate
CID 134493537
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid
CID 72548935
ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate
CID 10019763
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
ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate
CID 10434244
N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-9,10-difluorodecanamide
CID 154663635
ethyl N-[2-amino-4-[(4-propan-2-ylanilino)methyl]phenyl]carbamate
CID 10336571
hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 137420687
N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide
CID 154663608
ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate
CID 11722512

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate (CID 10269475) is ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N.
What is the InChIKey of ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The InChIKey is DXXOREOJVZZYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-2-25-16(24)23-15-8-7-13(9-14(15)21)22-10-11-3-5-12(6-4-11)17(18,19)20/h3-9,22H,2,10,21H2,1H3,(H,23,24).
What are the key properties of ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate has a molecular weight of 353.34 g/mol, XLogP of 4.47, 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-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate is sourced from PubChem (CID 10269475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).