2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine

C14H27F4N — CID 87969912

IUPAC2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine
SMILESCCC(C)CCNCC(F)C(F)CCC(F)C(C)F
InChIInChI=1S/C14H27F4N/c1-4-10(2)7-8-19-9-14(18)13(17)6-5-12(16)11(3)15/h10-14,19H,4-9H2,1-3H3
InChIKeySRUWTSUSSBVQIR-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.16
Rot. Bonds11

About 2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine

2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine (PubChem CID 87969912) has the molecular formula C14H27F4N and a molecular weight of 285.37 g/mol. Its IUPAC name is 2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine.

Molecular Properties

Compound Name2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine
PubChem CID87969912
Molecular FormulaC14H27F4N
Molecular Weight285.37 g/mol
Exact Mass285.21
IUPAC Name2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine
SMILESCCC(C)CCNCC(F)C(F)CCC(F)C(C)F
InChIInChI=1S/C14H27F4N/c1-4-10(2)7-8-19-9-14(18)13(17)6-5-12(16)11(3)15/h10-14,19H,4-9H2,1-3H3
InChIKeySRUWTSUSSBVQIR-UHFFFAOYSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine?
The IUPAC name of 2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine (CID 87969912) is 2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine.
What is the SMILES notation for 2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine?
The canonical SMILES for 2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine is CCC(C)CCNCC(F)C(F)CCC(F)C(C)F.
What is the InChIKey of 2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine?
The InChIKey is SRUWTSUSSBVQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F4N/c1-4-10(2)7-8-19-9-14(18)13(17)6-5-12(16)11(3)15/h10-14,19H,4-9H2,1-3H3.
What are the key properties of 2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine?
2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine has a molecular weight of 285.37 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrafluoro-N-(3-methylpentyl)octan-1-amine is sourced from PubChem (CID 87969912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).