[3-(1-bromoethyl)-4-fluorophenyl] carbamate

C9H9BrFNO2 — CID 174524890

IUPAC[3-(1-bromoethyl)-4-fluorophenyl] carbamate
SMILESCC(Br)c1cc(OC(N)=O)ccc1F
InChIInChI=1S/C9H9BrFNO2/c1-5(10)7-4-6(14-9(12)13)2-3-8(7)11/h2-5H,1H3,(H2,12,13)
InChIKeyHJPLKSGXFGXOBF-UHFFFAOYSA-N
MW262.08 g/mol
LogP2.74
Rot. Bonds2

About [3-(1-bromoethyl)-4-fluorophenyl] carbamate

[3-(1-bromoethyl)-4-fluorophenyl] carbamate (PubChem CID 174524890) has the molecular formula C9H9BrFNO2 and a molecular weight of 262.08 g/mol. Its IUPAC name is [3-(1-bromoethyl)-4-fluorophenyl] carbamate.

Molecular Properties

Compound Name[3-(1-bromoethyl)-4-fluorophenyl] carbamate
PubChem CID174524890
Molecular FormulaC9H9BrFNO2
Molecular Weight262.08 g/mol
Exact Mass260.98
IUPAC Name[3-(1-bromoethyl)-4-fluorophenyl] carbamate
SMILESCC(Br)c1cc(OC(N)=O)ccc1F
InChIInChI=1S/C9H9BrFNO2/c1-5(10)7-4-6(14-9(12)13)2-3-8(7)11/h2-5H,1H3,(H2,12,13)
InChIKeyHJPLKSGXFGXOBF-UHFFFAOYSA-N
XLogP2.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.08
LogP ≤ 52.74
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

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CID 130132946
[4-fluoro-3-(trifluoromethoxy)phenyl] carbamate
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(3-bromo-4-fluorophenyl) 2-methylpropanoate
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(2-fluoro-5-propan-2-ylphenyl) carbamate
CID 175535945
1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one
CID 131320765
(4-propan-2-ylphenyl) carbamate
CID 57008477
[5-methoxy-2-(1-methoxyethyl)phenyl] carbamate
CID 175203239
[3-fluoro-4-(3-methyloxetan-3-yl)phenyl] carbamate
CID 175535957
[4-bromo-3-(2-hydroxypropan-2-yl)phenyl] carbamate
CID 175021652
(2S)-2-amino-2-(2-fluoro-5-methoxyphenyl)acetic acid
CID 66510641
[3-(difluoromethyl)phenyl] carbamate
CID 69370521
2-(4-fluoro-3-propan-2-ylphenoxy)acetic acid
CID 126565610

Frequently Asked Questions

What is the IUPAC name of [3-(1-bromoethyl)-4-fluorophenyl] carbamate?
The IUPAC name of [3-(1-bromoethyl)-4-fluorophenyl] carbamate (CID 174524890) is [3-(1-bromoethyl)-4-fluorophenyl] carbamate.
What is the SMILES notation for [3-(1-bromoethyl)-4-fluorophenyl] carbamate?
The canonical SMILES for [3-(1-bromoethyl)-4-fluorophenyl] carbamate is CC(Br)c1cc(OC(N)=O)ccc1F.
What is the InChIKey of [3-(1-bromoethyl)-4-fluorophenyl] carbamate?
The InChIKey is HJPLKSGXFGXOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO2/c1-5(10)7-4-6(14-9(12)13)2-3-8(7)11/h2-5H,1H3,(H2,12,13).
What are the key properties of [3-(1-bromoethyl)-4-fluorophenyl] carbamate?
[3-(1-bromoethyl)-4-fluorophenyl] carbamate has a molecular weight of 262.08 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-bromoethyl)-4-fluorophenyl] carbamate is sourced from PubChem (CID 174524890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).