(2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid

C12H16FNO3 — CID 118890550

IUPAC(2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid
SMILESCC(C)(O)C(F)CN(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16FNO3/c1-12(2,17)10(13)8-14(11(15)16)9-6-4-3-5-7-9/h3-7,10,17H,8H2,1-2H3,(H,15,16)
InChIKeyYLPNQEBYSNWBCL-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.28
Rot. Bonds4

About (2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid

(2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid (PubChem CID 118890550) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is (2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid.

Molecular Properties

Compound Name(2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid
PubChem CID118890550
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name(2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid
SMILESCC(C)(O)C(F)CN(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16FNO3/c1-12(2,17)10(13)8-14(11(15)16)9-6-4-3-5-7-9/h3-7,10,17H,8H2,1-2H3,(H,15,16)
InChIKeyYLPNQEBYSNWBCL-UHFFFAOYSA-N
XLogP2.28
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-3-hydroxy-2-methylpropyl]-phenylcarbamic acid
CID 54211065
hydroxymethyl(phenyl)carbamic acid
CID 69165687
2-(2-methylprop-2-enoyloxy)propyl-phenylcarbamic acid
CID 23221364
N-ethyl-2,2-dimethyl-N-phenylpropanamide
CID 4127582
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
(4-methylphenyl)-(2-methylpropyl)carbamic acid;yttrium
CID 161236037
N-(2-methylpropyl)-N-phenylcarbamoyl chloride
CID 20551108
ethene;3,3,3-trifluoro-N-(2-methylpropyl)-N-phenyl-2-(trifluoromethyl)propanamide
CID 90927173
2-[ethyl-[ethyl(phenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62820744
octyl(phenyl)carbamic acid
CID 54301990
(2-fluorophenyl)methyl-phenylcarbamic acid
CID 68974867
N-ethyl-5,5-dimethyl-3-oxo-N-phenylhexanamide
CID 58474619

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid?
The IUPAC name of (2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid (CID 118890550) is (2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid.
What is the SMILES notation for (2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid?
The canonical SMILES for (2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid is CC(C)(O)C(F)CN(C(=O)O)c1ccccc1.
What is the InChIKey of (2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid?
The InChIKey is YLPNQEBYSNWBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-12(2,17)10(13)8-14(11(15)16)9-6-4-3-5-7-9/h3-7,10,17H,8H2,1-2H3,(H,15,16).
What are the key properties of (2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid?
(2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid has a molecular weight of 241.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-hydroxy-3-methylbutyl)-phenylcarbamic acid is sourced from PubChem (CID 118890550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).