3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine

C9H12F9N — CID 91298724

IUPAC3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine
SMILESCC(C)CCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F9N/c1-5(2)3-4-19-9(17,18)7(12,13)6(10,11)8(14,15)16/h5,19H,3-4H2,1-2H3
InChIKeyKAJLQUDSBJPUSD-UHFFFAOYSA-N
MW305.18 g/mol
LogP4.05
Rot. Bonds6

About 3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine

3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine (PubChem CID 91298724) has the molecular formula C9H12F9N and a molecular weight of 305.18 g/mol. Its IUPAC name is 3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine
PubChem CID91298724
Molecular FormulaC9H12F9N
Molecular Weight305.18 g/mol
Exact Mass305.08
IUPAC Name3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine
SMILESCC(C)CCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F9N/c1-5(2)3-4-19-9(17,18)7(12,13)6(10,11)8(14,15)16/h5,19H,3-4H2,1-2H3
InChIKeyKAJLQUDSBJPUSD-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)pentan-1-amine
CID 90911133
3-methyl-N-(trifluoromethyl)butan-1-amine
CID 91339211
2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine
CID 91419201
N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-amine
CID 90695405
N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-amine
CID 87370892
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(3-methylbutyl)nonanamide
CID 3089869
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide
CID 3089865
1,1,1,2,2,3-hexafluoro-6-methylheptan-3-amine
CID 22348872
1,1'-biphenyl;3-ethyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)heptan-1-amine
CID 157464882
2-methyl-N-(3-methylbutyl)butan-2-amine
CID 27708809
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-nonatriacontafluoro-21-methyldocosane
CID 58527537
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-methyltridecane
CID 59685379

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine?
The IUPAC name of 3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine (CID 91298724) is 3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine?
The canonical SMILES for 3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine is CC(C)CCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine?
The InChIKey is KAJLQUDSBJPUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F9N/c1-5(2)3-4-19-9(17,18)7(12,13)6(10,11)8(14,15)16/h5,19H,3-4H2,1-2H3.
What are the key properties of 3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine?
3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine has a molecular weight of 305.18 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine is sourced from PubChem (CID 91298724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).