(1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate

C10H10Cl3NO3 — CID 175549972

IUPAC(1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate
SMILESNC(=O)OC(O)(Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3NO3/c11-10(12,13)9(16,17-8(14)15)6-7-4-2-1-3-5-7/h1-5,16H,6H2,(H2,14,15)
InChIKeyOZGXMFMWNDGPFI-UHFFFAOYSA-N
MW298.55 g/mol
LogP2.38
Rot. Bonds3

About (1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate

(1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate (PubChem CID 175549972) has the molecular formula C10H10Cl3NO3 and a molecular weight of 298.55 g/mol. Its IUPAC name is (1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate.

Molecular Properties

Compound Name(1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate
PubChem CID175549972
Molecular FormulaC10H10Cl3NO3
Molecular Weight298.55 g/mol
Exact Mass296.97
IUPAC Name(1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate
SMILESNC(=O)OC(O)(Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3NO3/c11-10(12,13)9(16,17-8(14)15)6-7-4-2-1-3-5-7/h1-5,16H,6H2,(H2,14,15)
InChIKeyOZGXMFMWNDGPFI-UHFFFAOYSA-N
XLogP2.38
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.55
LogP ≤ 52.38
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

2,2-dichloro-3-phenylpropanamide
CID 21425793
[dichloro(phenyl)methyl] carbamate
CID 66779545
(2R)-2-amino-2-chloro-3-phenylpropanoic acid
CID 21116120
benzyl carbamate;heptahydrochloride
CID 141351835
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
1,1,2-triphenylethyl carbonochloridate
CID 87256943
2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one
CID 139716581
2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid
CID 142633010
(2S)-2-benzyl-2,3-dihydroxypropanamide
CID 67629888
[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate
CID 132545869
tert-butyl carbamate;propylbenzene
CID 146635957
(2R)-2-amino-2-benzyl-3,3,3-trifluoropropanamide
CID 135070263

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate?
The IUPAC name of (1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate (CID 175549972) is (1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate.
What is the SMILES notation for (1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate?
The canonical SMILES for (1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate is NC(=O)OC(O)(Cc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate?
The InChIKey is OZGXMFMWNDGPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3NO3/c11-10(12,13)9(16,17-8(14)15)6-7-4-2-1-3-5-7/h1-5,16H,6H2,(H2,14,15).
What are the key properties of (1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate?
(1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate has a molecular weight of 298.55 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate is sourced from PubChem (CID 175549972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).