benzyl N-(anilino-fluoro-phenylmethyl)carbamate

C21H19FN2O2 — CID 4591645

IUPACbenzyl N-(anilino-fluoro-phenylmethyl)carbamate
SMILESO=C(NC(F)(Nc1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H19FN2O2/c22-21(18-12-6-2-7-13-18,23-19-14-8-3-9-15-19)24-20(25)26-16-17-10-4-1-5-11-17/h1-15,23H,16H2,(H,24,25)
InChIKeySRXGQJKWPVJOTL-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.80
Rot. Bonds6

About benzyl N-(anilino-fluoro-phenylmethyl)carbamate

benzyl N-(anilino-fluoro-phenylmethyl)carbamate (PubChem CID 4591645) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is benzyl N-(anilino-fluoro-phenylmethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(anilino-fluoro-phenylmethyl)carbamate
PubChem CID4591645
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Namebenzyl N-(anilino-fluoro-phenylmethyl)carbamate
SMILESO=C(NC(F)(Nc1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H19FN2O2/c22-21(18-12-6-2-7-13-18,23-19-14-8-3-9-15-19)24-20(25)26-16-17-10-4-1-5-11-17/h1-15,23H,16H2,(H,24,25)
InChIKeySRXGQJKWPVJOTL-UHFFFAOYSA-N
XLogP4.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 3073004
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
benzyl N-(2-benzyl-1,3-dihydroxypropan-2-yl)carbamate
CID 102156454
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 21079814
benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate
CID 118336450

Frequently Asked Questions

What is the IUPAC name of benzyl N-(anilino-fluoro-phenylmethyl)carbamate?
The IUPAC name of benzyl N-(anilino-fluoro-phenylmethyl)carbamate (CID 4591645) is benzyl N-(anilino-fluoro-phenylmethyl)carbamate.
What is the SMILES notation for benzyl N-(anilino-fluoro-phenylmethyl)carbamate?
The canonical SMILES for benzyl N-(anilino-fluoro-phenylmethyl)carbamate is O=C(NC(F)(Nc1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-(anilino-fluoro-phenylmethyl)carbamate?
The InChIKey is SRXGQJKWPVJOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2/c22-21(18-12-6-2-7-13-18,23-19-14-8-3-9-15-19)24-20(25)26-16-17-10-4-1-5-11-17/h1-15,23H,16H2,(H,24,25).
What are the key properties of benzyl N-(anilino-fluoro-phenylmethyl)carbamate?
benzyl N-(anilino-fluoro-phenylmethyl)carbamate has a molecular weight of 350.39 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(anilino-fluoro-phenylmethyl)carbamate is sourced from PubChem (CID 4591645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).