5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol

C28H40F2N2O2 — CID 87842853

IUPAC5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol
SMILESCC1(c2cc(F)c(N)cc2O)CCCCCC1.CC1(c2cc(F)c(N)cc2O)CCCCCC1
InChIInChI=1S/2C14H20FNO/c2*1-14(6-4-2-3-5-7-14)10-8-11(15)12(16)9-13(10)17/h2*8-9,17H,2-7,16H2,1H3
InChIKeyRZADKQKCSKMRJR-UHFFFAOYSA-N
MW474.64 g/mol
LogP7.45
Rot. Bonds2

About 5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol

5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol (PubChem CID 87842853) has the molecular formula C28H40F2N2O2 and a molecular weight of 474.64 g/mol. Its IUPAC name is 5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol.

Molecular Properties

Compound Name5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol
PubChem CID87842853
Molecular FormulaC28H40F2N2O2
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol
SMILESCC1(c2cc(F)c(N)cc2O)CCCCCC1.CC1(c2cc(F)c(N)cc2O)CCCCCC1
InChIInChI=1S/2C14H20FNO/c2*1-14(6-4-2-3-5-7-14)10-8-11(15)12(16)9-13(10)17/h2*8-9,17H,2-7,16H2,1H3
InChIKeyRZADKQKCSKMRJR-UHFFFAOYSA-N
XLogP7.45
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol?
The IUPAC name of 5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol (CID 87842853) is 5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol.
What is the SMILES notation for 5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol?
The canonical SMILES for 5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol is CC1(c2cc(F)c(N)cc2O)CCCCCC1.CC1(c2cc(F)c(N)cc2O)CCCCCC1.
What is the InChIKey of 5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol?
The InChIKey is RZADKQKCSKMRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20FNO/c2*1-14(6-4-2-3-5-7-14)10-8-11(15)12(16)9-13(10)17/h2*8-9,17H,2-7,16H2,1H3.
What are the key properties of 5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol?
5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol has a molecular weight of 474.64 g/mol, XLogP of 7.45, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-fluoro-2-(1-methylcycloheptyl)phenol is sourced from PubChem (CID 87842853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).