[4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine

C14H28FNO — CID 81105509

IUPAC[4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)(OCCCF)CC1
InChIInChI=1S/C14H28FNO/c1-13(2,3)12-5-7-14(11-16,8-6-12)17-10-4-9-15/h12H,4-11,16H2,1-3H3
InChIKeyQUKLVGDNPILAAW-UHFFFAOYSA-N
MW245.38 g/mol
LogP3.30
Rot. Bonds5

About [4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine

[4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine (PubChem CID 81105509) has the molecular formula C14H28FNO and a molecular weight of 245.38 g/mol. Its IUPAC name is [4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine
PubChem CID81105509
Molecular FormulaC14H28FNO
Molecular Weight245.38 g/mol
Exact Mass245.22
IUPAC Name[4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)(OCCCF)CC1
InChIInChI=1S/C14H28FNO/c1-13(2,3)12-5-7-14(11-16,8-6-12)17-10-4-9-15/h12H,4-11,16H2,1-3H3
InChIKeyQUKLVGDNPILAAW-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.38
LogP ≤ 53.30
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 [4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine?
The IUPAC name of [4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine (CID 81105509) is [4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine.
What is the SMILES notation for [4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine?
The canonical SMILES for [4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine is CC(C)(C)C1CCC(CN)(OCCCF)CC1.
What is the InChIKey of [4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine?
The InChIKey is QUKLVGDNPILAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28FNO/c1-13(2,3)12-5-7-14(11-16,8-6-12)17-10-4-9-15/h12H,4-11,16H2,1-3H3.
What are the key properties of [4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine?
[4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine has a molecular weight of 245.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine is sourced from PubChem (CID 81105509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).