3,3-bis(trifluoromethyl)dodecane-1,12-diamine

C14H26F6N2 — CID 18546601

IUPAC3,3-bis(trifluoromethyl)dodecane-1,12-diamine
SMILESNCCCCCCCCCC(CCN)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H26F6N2/c15-13(16,17)12(9-11-22,14(18,19)20)8-6-4-2-1-3-5-7-10-21/h1-11,21-22H2
InChIKeyPEYRRFKVWQYNET-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.53
Rot. Bonds11

About 3,3-bis(trifluoromethyl)dodecane-1,12-diamine

3,3-bis(trifluoromethyl)dodecane-1,12-diamine (PubChem CID 18546601) has the molecular formula C14H26F6N2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 3,3-bis(trifluoromethyl)dodecane-1,12-diamine.

Molecular Properties

Compound Name3,3-bis(trifluoromethyl)dodecane-1,12-diamine
PubChem CID18546601
Molecular FormulaC14H26F6N2
Molecular Weight336.36 g/mol
Exact Mass336.20
IUPAC Name3,3-bis(trifluoromethyl)dodecane-1,12-diamine
SMILESNCCCCCCCCCC(CCN)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H26F6N2/c15-13(16,17)12(9-11-22,14(18,19)20)8-6-4-2-1-3-5-7-10-21/h1-11,21-22H2
InChIKeyPEYRRFKVWQYNET-UHFFFAOYSA-N
XLogP4.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,3-bis(trifluoromethyl)dodecane-1,12-diamine?
The IUPAC name of 3,3-bis(trifluoromethyl)dodecane-1,12-diamine (CID 18546601) is 3,3-bis(trifluoromethyl)dodecane-1,12-diamine.
What is the SMILES notation for 3,3-bis(trifluoromethyl)dodecane-1,12-diamine?
The canonical SMILES for 3,3-bis(trifluoromethyl)dodecane-1,12-diamine is NCCCCCCCCCC(CCN)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3-bis(trifluoromethyl)dodecane-1,12-diamine?
The InChIKey is PEYRRFKVWQYNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F6N2/c15-13(16,17)12(9-11-22,14(18,19)20)8-6-4-2-1-3-5-7-10-21/h1-11,21-22H2.
What are the key properties of 3,3-bis(trifluoromethyl)dodecane-1,12-diamine?
3,3-bis(trifluoromethyl)dodecane-1,12-diamine has a molecular weight of 336.36 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(trifluoromethyl)dodecane-1,12-diamine is sourced from PubChem (CID 18546601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).