[(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate

C10H11ClFNO3 — CID 175407164

IUPAC[(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate
SMILESCC[C@](O)(OC(N)=O)c1c(F)cccc1Cl
InChIInChI=1S/C10H11ClFNO3/c1-2-10(15,16-9(13)14)8-6(11)4-3-5-7(8)12/h3-5,15H,2H2,1H3,(H2,13,14)/t10-/m0/s1
InChIKeyJGJSKJALXDDUNJ-JTQLQIEISA-N
MW247.65 g/mol
LogP2.13
Rot. Bonds3

About [(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate

[(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate (PubChem CID 175407164) has the molecular formula C10H11ClFNO3 and a molecular weight of 247.65 g/mol. Its IUPAC name is [(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate.

Molecular Properties

Compound Name[(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate
PubChem CID175407164
Molecular FormulaC10H11ClFNO3
Molecular Weight247.65 g/mol
Exact Mass247.04
IUPAC Name[(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate
SMILESCC[C@](O)(OC(N)=O)c1c(F)cccc1Cl
InChIInChI=1S/C10H11ClFNO3/c1-2-10(15,16-9(13)14)8-6(11)4-3-5-7(8)12/h3-5,15H,2H2,1H3,(H2,13,14)/t10-/m0/s1
InChIKeyJGJSKJALXDDUNJ-JTQLQIEISA-N
XLogP2.13
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Carisbamate
CID 6918474
1-(2-Chlorophenyl)propyl hydrogen carbonimidate
CID 15534
Jbpos-0101
CID 57524523
Carbamic acid, 3-(o-chlorophenyl)-2,2-dichloro-3-hydroxypropyl ester
CID 19109
(R)-Carisbamate
CID 9942577
2-(2-Chlorophenyl)-2-hydroxyethyl carbamate
CID 9964482
1-(2-Chloro-4-fluorophenyl)ethyl hydrogen carbonate
CID 22355285
Carbamic acid, 2,4-dichloro-alpha-ethylbenzyl ester
CID 24836177
5-(2-chloro-6-fluorophenyl)-4-hydroxy-3H-1,3-oxazol-2-one
CID 54265198
[1-(2-Chloro-4-fluorophenyl)-2-methylpropyl] hydrogen carbonate
CID 67763356
(1S,2S)-1-(2-Chloro-6-fluorophenyl)-1-hydroxy-2-propyl Carbamate
CID 89733030
[(1R,2R)-1-carbamoyloxy-1-(2-chloro-6-fluorophenyl)propan-2-yl] carbamate
CID 90433212

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate?
The IUPAC name of [(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate (CID 175407164) is [(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate.
What is the SMILES notation for [(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate?
The canonical SMILES for [(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate is CC[C@](O)(OC(N)=O)c1c(F)cccc1Cl.
What is the InChIKey of [(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate?
The InChIKey is JGJSKJALXDDUNJ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11ClFNO3/c1-2-10(15,16-9(13)14)8-6(11)4-3-5-7(8)12/h3-5,15H,2H2,1H3,(H2,13,14)/t10-/m0/s1.
What are the key properties of [(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate?
[(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate has a molecular weight of 247.65 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropyl] carbamate is sourced from PubChem (CID 175407164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).