2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate

C17H17Cl3N2O2 — CID 162411860

IUPAC2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate
SMILESO=C(NCN(Cc1ccccc1)c1ccccc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C17H17Cl3N2O2/c18-17(19,20)12-24-16(23)21-13-22(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,21,23)
InChIKeyDLRSYCVRHWUSTH-UHFFFAOYSA-N
MW387.69 g/mol
LogP4.75
Rot. Bonds6

About 2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate

2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate (PubChem CID 162411860) has the molecular formula C17H17Cl3N2O2 and a molecular weight of 387.69 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate
PubChem CID162411860
Molecular FormulaC17H17Cl3N2O2
Molecular Weight387.69 g/mol
Exact Mass386.04
IUPAC Name2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate
SMILESO=C(NCN(Cc1ccccc1)c1ccccc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C17H17Cl3N2O2/c18-17(19,20)12-24-16(23)21-13-22(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,21,23)
InChIKeyDLRSYCVRHWUSTH-UHFFFAOYSA-N
XLogP4.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.69
LogP ≤ 54.75
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

2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate
CID 102476943
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate
CID 162411671
N,N-dibenzylaniline
CID 139071697
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
2,2,2-trichloroethyl N-methoxy-N-phenylcarbamate
CID 132518639
2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate
CID 168926737
2,2,2-trifluoroethyl N-[2-(N-methylanilino)ethyl]carbamate
CID 65173791
[4-[(N-benzylanilino)methyl]phenyl] prop-2-enoate
CID 58984007
3-(N-benzylanilino)propyl acetate
CID 54183872
benzyl N-[2-(2-benzyl-2-phenylhydrazinyl)-2-oxoethyl]carbamate
CID 60596176
2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 11280643

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate (CID 162411860) is 2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate is O=C(NCN(Cc1ccccc1)c1ccccc1)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate?
The InChIKey is DLRSYCVRHWUSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N2O2/c18-17(19,20)12-24-16(23)21-13-22(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,21,23).
What are the key properties of 2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate?
2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate has a molecular weight of 387.69 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate is sourced from PubChem (CID 162411860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).