benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate

C16H14Cl3NO3 — CID 1101103

IUPACbenzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate
SMILESO=C(N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C16H14Cl3NO3/c17-16(18,19)14(23-13-9-5-2-6-10-13)20-15(21)22-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,20,21)/t14-/m0/s1
InChIKeyYQVXJRDLWYHZJB-AWEZNQCLSA-N
MW374.65 g/mol
LogP4.69
Rot. Bonds5

About benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate

benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate (PubChem CID 1101103) has the molecular formula C16H14Cl3NO3 and a molecular weight of 374.65 g/mol. Its IUPAC name is benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate
PubChem CID1101103
Molecular FormulaC16H14Cl3NO3
Molecular Weight374.65 g/mol
Exact Mass373.00
IUPAC Namebenzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate
SMILESO=C(N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C16H14Cl3NO3/c17-16(18,19)14(23-13-9-5-2-6-10-13)20-15(21)22-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,20,21)/t14-/m0/s1
InChIKeyYQVXJRDLWYHZJB-AWEZNQCLSA-N
XLogP4.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate
CID 57185130
benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 101344202
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 11280643
benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate
CID 67105426
benzyl N-chlorocarbamate
CID 2755304
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate (CID 1101103) is benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate is O=C(N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate?
The InChIKey is YQVXJRDLWYHZJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14Cl3NO3/c17-16(18,19)14(23-13-9-5-2-6-10-13)20-15(21)22-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,20,21)/t14-/m0/s1.
What are the key properties of benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate?
benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate has a molecular weight of 374.65 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate is sourced from PubChem (CID 1101103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).