propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate

C12H14Cl3FN2O2 — CID 3585483

IUPACpropan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate
SMILESCC(C)OC(=O)NC(Nc1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H14Cl3FN2O2/c1-7(2)20-11(19)18-10(12(13,14)15)17-9-5-3-8(16)4-6-9/h3-7,10,17H,1-2H3,(H,18,19)
InChIKeyPICJRVTYPNGTPI-UHFFFAOYSA-N
MW343.61 g/mol
LogP4.07
Rot. Bonds4

About propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate

propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate (PubChem CID 3585483) has the molecular formula C12H14Cl3FN2O2 and a molecular weight of 343.61 g/mol. Its IUPAC name is propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate
PubChem CID3585483
Molecular FormulaC12H14Cl3FN2O2
Molecular Weight343.61 g/mol
Exact Mass342.01
IUPAC Namepropan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate
SMILESCC(C)OC(=O)NC(Nc1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H14Cl3FN2O2/c1-7(2)20-11(19)18-10(12(13,14)15)17-9-5-3-8(16)4-6-9/h3-7,10,17H,1-2H3,(H,18,19)
InChIKeyPICJRVTYPNGTPI-UHFFFAOYSA-N
XLogP4.07
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
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

methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate
CID 901830
N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]furan-2-carboxamide
CID 2887246
N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide
CID 2302485
(3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid
CID 141426113
[2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 71675444
[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 163144407
2-methyl-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]propanamide
CID 3092663
methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride
CID 70079411
N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 1192094
1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea
CID 1381267
propan-2-yl N-(1-oxo-1-phenylpropan-2-yl)carbamate
CID 139904871
2-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381279

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate?
The IUPAC name of propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate (CID 3585483) is propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate?
The canonical SMILES for propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate is CC(C)OC(=O)NC(Nc1ccc(F)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate?
The InChIKey is PICJRVTYPNGTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3FN2O2/c1-7(2)20-11(19)18-10(12(13,14)15)17-9-5-3-8(16)4-6-9/h3-7,10,17H,1-2H3,(H,18,19).
What are the key properties of propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate?
propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate has a molecular weight of 343.61 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate is sourced from PubChem (CID 3585483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).