2-(4-aminobutyl)-6-chloro-3,4-difluorophenol

C10H12ClF2NO — CID 117343886

IUPAC2-(4-aminobutyl)-6-chloro-3,4-difluorophenol
SMILESNCCCCc1c(O)c(Cl)cc(F)c1F
InChIInChI=1S/C10H12ClF2NO/c11-7-5-8(12)9(13)6(10(7)15)3-1-2-4-14/h5,15H,1-4,14H2
InChIKeyHZXGEKSWBYYXSC-UHFFFAOYSA-N
MW235.66 g/mol
LogP2.61
Rot. Bonds4

About 2-(4-aminobutyl)-6-chloro-3,4-difluorophenol

2-(4-aminobutyl)-6-chloro-3,4-difluorophenol (PubChem CID 117343886) has the molecular formula C10H12ClF2NO and a molecular weight of 235.66 g/mol. Its IUPAC name is 2-(4-aminobutyl)-6-chloro-3,4-difluorophenol.

Molecular Properties

Compound Name2-(4-aminobutyl)-6-chloro-3,4-difluorophenol
PubChem CID117343886
Molecular FormulaC10H12ClF2NO
Molecular Weight235.66 g/mol
Exact Mass235.06
IUPAC Name2-(4-aminobutyl)-6-chloro-3,4-difluorophenol
SMILESNCCCCc1c(O)c(Cl)cc(F)c1F
InChIInChI=1S/C10H12ClF2NO/c11-7-5-8(12)9(13)6(10(7)15)3-1-2-4-14/h5,15H,1-4,14H2
InChIKeyHZXGEKSWBYYXSC-UHFFFAOYSA-N
XLogP2.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.66
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethyl)-6-chloro-3,4-difluorophenol
CID 83883525
2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol
CID 117335570
3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal
CID 117314985
4-(5-chloro-2,3-difluoro-6-methoxyphenyl)butan-1-amine
CID 117377894
2-(3-aminopropyl)-6-bromo-3,4-difluorophenol
CID 83902395
2-[(1-aminocyclopropyl)methyl]-6-chloro-3,4-difluorophenol
CID 117339512
2-(3-chloro-2,5,6-trifluorophenyl)ethanamine
CID 117299579
4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine
CID 117115711
4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine
CID 117377898
4-(3-aminopropyl)-2-chloro-3,5-difluorophenol
CID 84788306
3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol
CID 117445578
3-(3-aminopropyl)-4-chloro-2-fluorophenol
CID 84777605

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-6-chloro-3,4-difluorophenol?
The IUPAC name of 2-(4-aminobutyl)-6-chloro-3,4-difluorophenol (CID 117343886) is 2-(4-aminobutyl)-6-chloro-3,4-difluorophenol.
What is the SMILES notation for 2-(4-aminobutyl)-6-chloro-3,4-difluorophenol?
The canonical SMILES for 2-(4-aminobutyl)-6-chloro-3,4-difluorophenol is NCCCCc1c(O)c(Cl)cc(F)c1F.
What is the InChIKey of 2-(4-aminobutyl)-6-chloro-3,4-difluorophenol?
The InChIKey is HZXGEKSWBYYXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2NO/c11-7-5-8(12)9(13)6(10(7)15)3-1-2-4-14/h5,15H,1-4,14H2.
What are the key properties of 2-(4-aminobutyl)-6-chloro-3,4-difluorophenol?
2-(4-aminobutyl)-6-chloro-3,4-difluorophenol has a molecular weight of 235.66 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-6-chloro-3,4-difluorophenol is sourced from PubChem (CID 117343886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).