1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine

C12F25N — CID 87984083

IUPAC1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine
SMILESFC(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C12F25N/c13-1(9(27,28)29)2(14,15)4(18,19)8(26,5(20,21)3(1,16)17)38(12(35,36)37)11(33,34)7(24,25)6(22,23)10(30,31)32
InChIKeyPTVSGCYKFQKBRR-UHFFFAOYSA-N
MW633.09 g/mol
LogP7.73
Rot. Bonds4

About 1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine

1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine (PubChem CID 87984083) has the molecular formula C12F25N and a molecular weight of 633.09 g/mol. Its IUPAC name is 1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine
PubChem CID87984083
Molecular FormulaC12F25N
Molecular Weight633.09 g/mol
Exact Mass632.96
IUPAC Name1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine
SMILESFC(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C12F25N/c13-1(9(27,28)29)2(14,15)4(18,19)8(26,5(20,21)3(1,16)17)38(12(35,36)37)11(33,34)7(24,25)6(22,23)10(30,31)32
InChIKeyPTVSGCYKFQKBRR-UHFFFAOYSA-N
XLogP7.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.09
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of 1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine (CID 87984083) is 1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for 1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for 1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine is FC(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F.
What is the InChIKey of 1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is PTVSGCYKFQKBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F25N/c13-1(9(27,28)29)2(14,15)4(18,19)8(26,5(20,21)3(1,16)17)38(12(35,36)37)11(33,34)7(24,25)6(22,23)10(30,31)32.
What are the key properties of 1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine?
1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 633.09 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,5,5,6,6-decafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N,4-bis(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 87984083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).