[3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid

C13H18FNO3 — CID 135149630

IUPAC[3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid
SMILESCCC(CO)Cc1c(F)cccc1CNC(=O)O
InChIInChI=1S/C13H18FNO3/c1-2-9(8-16)6-11-10(7-15-13(17)18)4-3-5-12(11)14/h3-5,9,15-16H,2,6-8H2,1H3,(H,17,18)
InChIKeyIRKKGQUQRUPISV-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.15
Rot. Bonds6

About [3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid

[3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid (PubChem CID 135149630) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is [3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid
PubChem CID135149630
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name[3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid
SMILESCCC(CO)Cc1c(F)cccc1CNC(=O)O
InChIInChI=1S/C13H18FNO3/c1-2-9(8-16)6-11-10(7-15-13(17)18)4-3-5-12(11)14/h3-5,9,15-16H,2,6-8H2,1H3,(H,17,18)
InChIKeyIRKKGQUQRUPISV-UHFFFAOYSA-N
XLogP2.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(2,3-difluorophenyl)-N-(3-ethyl-2-hydroxypentyl)acetamide
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3-(2,3-difluorophenyl)-2-methylpropanoic acid
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(2R)-2-[(2,3-difluorophenyl)methylamino]butan-1-ol
CID 93043909
1-(2-chloro-6-fluorophenyl)-4-ethylhexan-2-one
CID 82920197
2,3-difluoro-N-[(2-methylphenyl)methyl]benzamide
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[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea
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2-[2-(hydroxymethyl)butyl]phenol
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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid?
The IUPAC name of [3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid (CID 135149630) is [3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid is CCC(CO)Cc1c(F)cccc1CNC(=O)O.
What is the InChIKey of [3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid?
The InChIKey is IRKKGQUQRUPISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-2-9(8-16)6-11-10(7-15-13(17)18)4-3-5-12(11)14/h3-5,9,15-16H,2,6-8H2,1H3,(H,17,18).
What are the key properties of [3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid?
[3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid has a molecular weight of 255.29 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 135149630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).