ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate

C16H18FN3O2 — CID 11722512

IUPACethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CNc2ccccc2F)cc1N
InChIInChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-11(9-13(15)18)10-19-14-6-4-3-5-12(14)17/h3-9,19H,2,10,18H2,1H3,(H,20,21)
InChIKeyVDDRKSVFMCGVKS-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.59
Rot. Bonds5

About ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate

ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate (PubChem CID 11722512) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate
PubChem CID11722512
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Nameethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CNc2ccccc2F)cc1N
InChIInChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-11(9-13(15)18)10-19-14-6-4-3-5-12(14)17/h3-9,19H,2,10,18H2,1H3,(H,20,21)
InChIKeyVDDRKSVFMCGVKS-UHFFFAOYSA-N
XLogP3.59
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.59
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-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate
CID 134112734
ethyl N-[2-amino-4-[(2-fluorophenyl)methylamino]phenyl]carbamate
CID 129011684
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
ethyl N-[2-amino-4-[(4-propan-2-ylanilino)methyl]phenyl]carbamate
CID 10336571
ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate
CID 10019763
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid
CID 72548935
ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate
CID 134493537
ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 10269475
ethyl N-[4-[(4-fluoroanilino)methyl]-2-methylphenyl]carbamate
CID 10266902
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline
CID 158628580

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate (CID 11722512) is ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate is CCOC(=O)Nc1ccc(CNc2ccccc2F)cc1N.
What is the InChIKey of ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate?
The InChIKey is VDDRKSVFMCGVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-11(9-13(15)18)10-19-14-6-4-3-5-12(14)17/h3-9,19H,2,10,18H2,1H3,(H,20,21).
What are the key properties of ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate?
ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate has a molecular weight of 303.34 g/mol, XLogP of 3.59, 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-[(2-fluoroanilino)methyl]phenyl]carbamate is sourced from PubChem (CID 11722512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).