hexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate

C10H21F6NO7P2 — CID 171930113

IUPAChexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate
SMILESCCCCCCN.O=P(O)(O)OP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C6H15N.C4H6F6O7P2/c1-2-3-4-5-6-7;5-3(6,7)1-15-19(14,17-18(11,12)13)16-2-4(8,9)10/h2-7H2,1H3;1-2H2,(H2,11,12,13)
InChIKeyJOWMDSMVMQWXRS-UHFFFAOYSA-N
MW443.21 g/mol
LogP3.89
Rot. Bonds10

About hexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate

hexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate (PubChem CID 171930113) has the molecular formula C10H21F6NO7P2 and a molecular weight of 443.21 g/mol. Its IUPAC name is hexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate.

Molecular Properties

Compound Namehexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate
PubChem CID171930113
Molecular FormulaC10H21F6NO7P2
Molecular Weight443.21 g/mol
Exact Mass443.07
IUPAC Namehexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate
SMILESCCCCCCN.O=P(O)(O)OP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C6H15N.C4H6F6O7P2/c1-2-3-4-5-6-7;5-3(6,7)1-15-19(14,17-18(11,12)13)16-2-4(8,9)10/h2-7H2,1H3;1-2H2,(H2,11,12,13)
InChIKeyJOWMDSMVMQWXRS-UHFFFAOYSA-N
XLogP3.89
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.21
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dihexyl phosphono phosphate
CID 87086295
dodecyl phosphono tetradecyl phosphate
CID 175243600
heptyl nonyl phosphono phosphate
CID 174822042
tris(hexadecan-1-amine);phosphoric acid
CID 173300602
hexan-1-amine;phosphoric acid
CID 173003303
potassium;didodecyl phosphono phosphate;hydride
CID 175169291
fluorophosphonic acid;pentan-1-amine
CID 174849485
decane;phosphono dihydrogen phosphate
CID 157375636
dibutyl 2,2,2-trifluoroethyl phosphate
CID 6424864
dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775
6-aminohexyl hexadecyl hydrogen phosphate
CID 71341995
butyl hexyl hydrogen phosphate;dodecan-1-amine
CID 175403513

Frequently Asked Questions

What is the IUPAC name of hexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate?
The IUPAC name of hexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate (CID 171930113) is hexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate.
What is the SMILES notation for hexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate?
The canonical SMILES for hexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate is CCCCCCN.O=P(O)(O)OP(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of hexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate?
The InChIKey is JOWMDSMVMQWXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C4H6F6O7P2/c1-2-3-4-5-6-7;5-3(6,7)1-15-19(14,17-18(11,12)13)16-2-4(8,9)10/h2-7H2,1H3;1-2H2,(H2,11,12,13).
What are the key properties of hexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate?
hexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate has a molecular weight of 443.21 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-amine;phosphono bis(2,2,2-trifluoroethyl) phosphate is sourced from PubChem (CID 171930113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).