[5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid

C14H16FNO2 — CID 139822441

IUPAC[5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid
SMILESCC(C)(C)C#Cc1ccc(F)c(CNC(=O)O)c1
InChIInChI=1S/C14H16FNO2/c1-14(2,3)7-6-10-4-5-12(15)11(8-10)9-16-13(17)18/h4-5,8,16H,9H2,1-3H3,(H,17,18)
InChIKeyLTNRWDAZGCXJEA-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.99
Rot. Bonds2

About [5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid

[5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid (PubChem CID 139822441) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is [5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid
PubChem CID139822441
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name[5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid
SMILESCC(C)(C)C#Cc1ccc(F)c(CNC(=O)O)c1
InChIInChI=1S/C14H16FNO2/c1-14(2,3)7-6-10-4-5-12(15)11(8-10)9-16-13(17)18/h4-5,8,16H,9H2,1-3H3,(H,17,18)
InChIKeyLTNRWDAZGCXJEA-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
CID 62678820
[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea
CID 54967183
N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide
CID 110780967
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]cyclopropanecarboxamide
CID 54966575
(2R)-N-[(5-cyano-2-fluorophenyl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide
CID 124854289
1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111508733
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520934
3-amino-N-[(2,5-difluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266703
(2-fluoro-5-prop-1-ynylphenyl)methanol
CID 67687756
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
CID 170464819

Frequently Asked Questions

What is the IUPAC name of [5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid?
The IUPAC name of [5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid (CID 139822441) is [5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid.
What is the SMILES notation for [5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid?
The canonical SMILES for [5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid is CC(C)(C)C#Cc1ccc(F)c(CNC(=O)O)c1.
What is the InChIKey of [5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid?
The InChIKey is LTNRWDAZGCXJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-14(2,3)7-6-10-4-5-12(15)11(8-10)9-16-13(17)18/h4-5,8,16H,9H2,1-3H3,(H,17,18).
What are the key properties of [5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid?
[5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid has a molecular weight of 249.28 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid is sourced from PubChem (CID 139822441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).