[1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid

C12H16FNO3 — CID 174741179

IUPAC[1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid
SMILESCCCC(NC(=O)O)(OC)c1ccccc1F
InChIInChI=1S/C12H16FNO3/c1-3-8-12(17-2,14-11(15)16)9-6-4-5-7-10(9)13/h4-7,14H,3,8H2,1-2H3,(H,15,16)
InChIKeyVRFQUMYJJRKHCO-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.69
Rot. Bonds5

About [1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid

[1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid (PubChem CID 174741179) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid
PubChem CID174741179
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name[1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid
SMILESCCCC(NC(=O)O)(OC)c1ccccc1F
InChIInChI=1S/C12H16FNO3/c1-3-8-12(17-2,14-11(15)16)9-6-4-5-7-10(9)13/h4-7,14H,3,8H2,1-2H3,(H,15,16)
InChIKeyVRFQUMYJJRKHCO-UHFFFAOYSA-N
XLogP2.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1R)-1-(4-fluorophenyl)ethyl]carbamate
CID 101836032
Trifluoroacetamidophenylethanol
CID 129800673
Benzyl 1-(4-flurophenyl)but-3-enylcarbamate
CID 129845489
N-[3,3,3-trifluoro-1-methoxy-1-(3-methylphenyl)propyl]acetamide
CID 134838437
N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 134838892
N-(3,3,3-trifluoro-1-methoxy-1-phenylpropyl)acetamide
CID 134858821
N-[3,3,3-trifluoro-1-(4-fluorophenyl)-1-methoxypropyl]acetamide
CID 134858881
benzyl N-[1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
CID 20758955
(4-fluorophenyl)methyl N-tert-butylcarbamate
CID 21062289
benzyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
CID 59985516
[1-(2-Fluorophenyl)-1-methoxyethyl]carbamic acid
CID 66877184
benzyl N-[(2S)-2-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105910

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid?
The IUPAC name of [1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid (CID 174741179) is [1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid.
What is the SMILES notation for [1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid?
The canonical SMILES for [1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid is CCCC(NC(=O)O)(OC)c1ccccc1F.
What is the InChIKey of [1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid?
The InChIKey is VRFQUMYJJRKHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-3-8-12(17-2,14-11(15)16)9-6-4-5-7-10(9)13/h4-7,14H,3,8H2,1-2H3,(H,15,16).
What are the key properties of [1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid?
[1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid has a molecular weight of 241.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-1-methoxybutyl]carbamic acid is sourced from PubChem (CID 174741179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).