ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate

C11H12Cl2FNO2 — CID 7039743

IUPACethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate
SMILESCCOC(=O)N[C@@H](c1ccc(F)cc1)C(Cl)Cl
InChIInChI=1S/C11H12Cl2FNO2/c1-2-17-11(16)15-9(10(12)13)7-3-5-8(14)6-4-7/h3-6,9-10H,2H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyIEUTXQTUSDFCLZ-VIFPVBQESA-N
MW280.13 g/mol
LogP3.42
Rot. Bonds4

About ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate

ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate (PubChem CID 7039743) has the molecular formula C11H12Cl2FNO2 and a molecular weight of 280.13 g/mol. Its IUPAC name is ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate
PubChem CID7039743
Molecular FormulaC11H12Cl2FNO2
Molecular Weight280.13 g/mol
Exact Mass279.02
IUPAC Nameethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate
SMILESCCOC(=O)N[C@@H](c1ccc(F)cc1)C(Cl)Cl
InChIInChI=1S/C11H12Cl2FNO2/c1-2-17-11(16)15-9(10(12)13)7-3-5-8(14)6-4-7/h3-6,9-10H,2H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyIEUTXQTUSDFCLZ-VIFPVBQESA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[2,2-dichloro-1-(4-fluorophenyl)ethyl]urea
CID 21176451
ethyl N-[(4-fluorophenyl)-thiophen-2-ylmethyl]carbamate
CID 60664930
diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate
CID 11334430
ethyl 2-chloro-2-[2-(4-fluorophenyl)hydrazinyl]acetate
CID 140734868
ethyl N-[2-(4-fluorophenyl)sulfanylacetyl]carbamate
CID 2635095
(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
CID 174493268
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 163362371
N-[1-(4-fluorophenyl)-2-methylpropyl]propanamide
CID 60666381
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate?
The IUPAC name of ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate (CID 7039743) is ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate?
The canonical SMILES for ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate is CCOC(=O)N[C@@H](c1ccc(F)cc1)C(Cl)Cl.
What is the InChIKey of ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate?
The InChIKey is IEUTXQTUSDFCLZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12Cl2FNO2/c1-2-17-11(16)15-9(10(12)13)7-3-5-8(14)6-4-7/h3-6,9-10H,2H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate?
ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate has a molecular weight of 280.13 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 7039743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).