benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate

C17H15ClFNO3 — CID 22120504

IUPACbenzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)c1ccc(C(=O)Cl)cc1F
InChIInChI=1S/C17H15ClFNO3/c1-11(14-8-7-13(16(18)21)9-15(14)19)20-17(22)23-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,22)
InChIKeyMMLOBPQXZRAVBK-UHFFFAOYSA-N
MW335.76 g/mol
LogP4.19
Rot. Bonds5

About benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate

benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate (PubChem CID 22120504) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate
PubChem CID22120504
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Namebenzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)c1ccc(C(=O)Cl)cc1F
InChIInChI=1S/C17H15ClFNO3/c1-11(14-8-7-13(16(18)21)9-15(14)19)20-17(22)23-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,22)
InChIKeyMMLOBPQXZRAVBK-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
CID 22120599
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
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benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate
CID 130164899
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
CID 22245060
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104980095
benzyl N-[(1S)-1-quinoxalin-2-ylethyl]carbamate
CID 10804659
(2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 66771528
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate (CID 22120504) is benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate is CC(NC(=O)OCc1ccccc1)c1ccc(C(=O)Cl)cc1F.
What is the InChIKey of benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate?
The InChIKey is MMLOBPQXZRAVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-11(14-8-7-13(16(18)21)9-15(14)19)20-17(22)23-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,22).
What are the key properties of benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate?
benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate has a molecular weight of 335.76 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 22120504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).