calcium;hexan-1-amine;difluoride

C6H15CaF2N — CID 160795934

IUPACcalcium;hexan-1-amine;difluoride
SMILESCCCCCCN.[Ca+2].[F-].[F-]
InChIInChI=1S/C6H15N.Ca.2FH/c1-2-3-4-5-6-7;;;/h2-7H2,1H3;;2*1H/q;+2;;/p-2
InChIKeySCLFPEVTBRSQND-UHFFFAOYSA-L
MW179.27 g/mol
LogP-4.85
Rot. Bonds4

About calcium;hexan-1-amine;difluoride

calcium;hexan-1-amine;difluoride (PubChem CID 160795934) has the molecular formula C6H15CaF2N and a molecular weight of 179.27 g/mol. Its IUPAC name is calcium;hexan-1-amine;difluoride.

Molecular Properties

Compound Namecalcium;hexan-1-amine;difluoride
PubChem CID160795934
Molecular FormulaC6H15CaF2N
Molecular Weight179.27 g/mol
Exact Mass179.08
IUPAC Namecalcium;hexan-1-amine;difluoride
SMILESCCCCCCN.[Ca+2].[F-].[F-]
InChIInChI=1S/C6H15N.Ca.2FH/c1-2-3-4-5-6-7;;;/h2-7H2,1H3;;2*1H/q;+2;;/p-2
InChIKeySCLFPEVTBRSQND-UHFFFAOYSA-L
XLogP-4.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 5-4.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tridecan-1-amine;undecan-1-amine
CID 23045943
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
dotetracontan-1-amine
CID 14550497
tetracosan-1-amine;hydrobromide
CID 175600580
decane;decane-1,10-diamine;methanediamine
CID 158649191
octadecan-1-amine;titanium
CID 174493472
octadecan-1-amine;trihydrochloride
CID 175177898
copper;hexan-1-amine
CID 87269039
nonan-1-amine;dihydrate
CID 174770026
pentadecan-1-amine;hydrobromide
CID 173087623

Frequently Asked Questions

What is the IUPAC name of calcium;hexan-1-amine;difluoride?
The IUPAC name of calcium;hexan-1-amine;difluoride (CID 160795934) is calcium;hexan-1-amine;difluoride.
What is the SMILES notation for calcium;hexan-1-amine;difluoride?
The canonical SMILES for calcium;hexan-1-amine;difluoride is CCCCCCN.[Ca+2].[F-].[F-].
What is the InChIKey of calcium;hexan-1-amine;difluoride?
The InChIKey is SCLFPEVTBRSQND-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H15N.Ca.2FH/c1-2-3-4-5-6-7;;;/h2-7H2,1H3;;2*1H/q;+2;;/p-2.
What are the key properties of calcium;hexan-1-amine;difluoride?
calcium;hexan-1-amine;difluoride has a molecular weight of 179.27 g/mol, XLogP of -4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hexan-1-amine;difluoride is sourced from PubChem (CID 160795934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).