[4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride

C9H18ClF2NO2 — CID 121416771

IUPAC[4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride
SMILESCl.NCC1CCC(OCF)(OCF)CC1
InChIInChI=1S/C9H17F2NO2.ClH/c10-6-13-9(14-7-11)3-1-8(5-12)2-4-9;/h8H,1-7,12H2;1H
InChIKeyOWNVKCBMDOSCJW-UHFFFAOYSA-N
MW245.70 g/mol
LogP2.14
Rot. Bonds5

About [4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride

[4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride (PubChem CID 121416771) has the molecular formula C9H18ClF2NO2 and a molecular weight of 245.70 g/mol. Its IUPAC name is [4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride
PubChem CID121416771
Molecular FormulaC9H18ClF2NO2
Molecular Weight245.70 g/mol
Exact Mass245.10
IUPAC Name[4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride
SMILESCl.NCC1CCC(OCF)(OCF)CC1
InChIInChI=1S/C9H17F2NO2.ClH/c10-6-13-9(14-7-11)3-1-8(5-12)2-4-9;/h8H,1-7,12H2;1H
InChIKeyOWNVKCBMDOSCJW-UHFFFAOYSA-N
XLogP2.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.70
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride?
The IUPAC name of [4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride (CID 121416771) is [4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride.
What is the SMILES notation for [4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride?
The canonical SMILES for [4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride is Cl.NCC1CCC(OCF)(OCF)CC1.
What is the InChIKey of [4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride?
The InChIKey is OWNVKCBMDOSCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO2.ClH/c10-6-13-9(14-7-11)3-1-8(5-12)2-4-9;/h8H,1-7,12H2;1H.
What are the key properties of [4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride?
[4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride has a molecular weight of 245.70 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis(fluoromethoxy)cyclohexyl]methanamine;hydrochloride is sourced from PubChem (CID 121416771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).