2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol

C14H19ClFNO — CID 134232794

IUPAC2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol
SMILESC=CCC(C)CCNCc1cc(F)c(O)c(Cl)c1
InChIInChI=1S/C14H19ClFNO/c1-3-4-10(2)5-6-17-9-11-7-12(15)14(18)13(16)8-11/h3,7-8,10,17-18H,1,4-6,9H2,2H3
InChIKeyJOWXLMRSSYIKPU-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.88
Rot. Bonds7

About 2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol

2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol (PubChem CID 134232794) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is 2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol
PubChem CID134232794
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Name2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol
SMILESC=CCC(C)CCNCc1cc(F)c(O)c(Cl)c1
InChIInChI=1S/C14H19ClFNO/c1-3-4-10(2)5-6-17-9-11-7-12(15)14(18)13(16)8-11/h3,7-8,10,17-18H,1,4-6,9H2,2H3
InChIKeyJOWXLMRSSYIKPU-UHFFFAOYSA-N
XLogP3.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol?
The IUPAC name of 2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol (CID 134232794) is 2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol.
What is the SMILES notation for 2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol?
The canonical SMILES for 2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol is C=CCC(C)CCNCc1cc(F)c(O)c(Cl)c1.
What is the InChIKey of 2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol?
The InChIKey is JOWXLMRSSYIKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-3-4-10(2)5-6-17-9-11-7-12(15)14(18)13(16)8-11/h3,7-8,10,17-18H,1,4-6,9H2,2H3.
What are the key properties of 2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol?
2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol has a molecular weight of 271.76 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-4-[(3-methylhex-5-enylamino)methyl]phenol is sourced from PubChem (CID 134232794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).