2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol

C11H15ClFNO — CID 117335570

IUPAC2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol
SMILESCc1c(Cl)cc(F)c(O)c1CCCCN
InChIInChI=1S/C11H15ClFNO/c1-7-8(4-2-3-5-14)11(15)10(13)6-9(7)12/h6,15H,2-5,14H2,1H3
InChIKeyNHAAARVMDIYSFH-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.77
Rot. Bonds4

About 2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol

2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol (PubChem CID 117335570) has the molecular formula C11H15ClFNO and a molecular weight of 231.70 g/mol. Its IUPAC name is 2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol.

Molecular Properties

Compound Name2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol
PubChem CID117335570
Molecular FormulaC11H15ClFNO
Molecular Weight231.70 g/mol
Exact Mass231.08
IUPAC Name2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol
SMILESCc1c(Cl)cc(F)c(O)c1CCCCN
InChIInChI=1S/C11H15ClFNO/c1-7-8(4-2-3-5-14)11(15)10(13)6-9(7)12/h6,15H,2-5,14H2,1H3
InChIKeyNHAAARVMDIYSFH-UHFFFAOYSA-N
XLogP2.77
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminobutyl)-6-chloro-3,4-difluorophenol
CID 117343886
2-(3-aminopropyl)-4-fluoro-3,6-dimethylphenol
CID 84774420
3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol
CID 117445578
4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine
CID 117377898
2-[(E)-3-aminoprop-1-enyl]-4-chloro-6-fluoro-3-methylphenol
CID 117307304
4-(5-chloro-2,3-difluoro-6-methoxyphenyl)butan-1-amine
CID 117377894
3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propan-1-amine
CID 117307547
2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-fluoro-3-methylphenol
CID 117361338
2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol
CID 117422615
3-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
CID 84696203
2-(2-aminoethyl)-6-chloro-3,4-difluorophenol
CID 83883525
4-(2,3,5,6-tetramethylphenyl)butan-1-amine
CID 65300958

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol?
The IUPAC name of 2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol (CID 117335570) is 2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol.
What is the SMILES notation for 2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol?
The canonical SMILES for 2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol is Cc1c(Cl)cc(F)c(O)c1CCCCN.
What is the InChIKey of 2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol?
The InChIKey is NHAAARVMDIYSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO/c1-7-8(4-2-3-5-14)11(15)10(13)6-9(7)12/h6,15H,2-5,14H2,1H3.
What are the key properties of 2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol?
2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol has a molecular weight of 231.70 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol is sourced from PubChem (CID 117335570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).