N-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine

C13H26FNO — CID 167101588

IUPACN-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine
SMILESCCCCOCCNC1CCC(C)(F)CC1
InChIInChI=1S/C13H26FNO/c1-3-4-10-16-11-9-15-12-5-7-13(2,14)8-6-12/h12,15H,3-11H2,1-2H3
InChIKeyRMXGFNBNTIHFJR-UHFFFAOYSA-N
MW231.35 g/mol
LogP3.06
Rot. Bonds7

About N-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine

N-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine (PubChem CID 167101588) has the molecular formula C13H26FNO and a molecular weight of 231.35 g/mol. Its IUPAC name is N-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine
PubChem CID167101588
Molecular FormulaC13H26FNO
Molecular Weight231.35 g/mol
Exact Mass231.20
IUPAC NameN-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine
SMILESCCCCOCCNC1CCC(C)(F)CC1
InChIInChI=1S/C13H26FNO/c1-3-4-10-16-11-9-15-12-5-7-13(2,14)8-6-12/h12,15H,3-11H2,1-2H3
InChIKeyRMXGFNBNTIHFJR-UHFFFAOYSA-N
XLogP3.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine?
The IUPAC name of N-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine (CID 167101588) is N-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine.
What is the SMILES notation for N-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine?
The canonical SMILES for N-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine is CCCCOCCNC1CCC(C)(F)CC1.
What is the InChIKey of N-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine?
The InChIKey is RMXGFNBNTIHFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26FNO/c1-3-4-10-16-11-9-15-12-5-7-13(2,14)8-6-12/h12,15H,3-11H2,1-2H3.
What are the key properties of N-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine?
N-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine has a molecular weight of 231.35 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine is sourced from PubChem (CID 167101588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).