N,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one

C16H29F6NO — CID 143602636

IUPACN,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one
SMILESCC(=O)C(C)(C)CC(C)(C)C.CCCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H20O.C6H9F6N/c1-8(11)10(5,6)7-9(2,3)4;1-2-3-4-13(5(7,8)9)6(10,11)12/h7H2,1-6H3;2-4H2,1H3
InChIKeyYFUYIGOTAQDFBX-UHFFFAOYSA-N
MW365.40 g/mol
LogP6.17
Rot. Bonds5

About N,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one

N,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one (PubChem CID 143602636) has the molecular formula C16H29F6NO and a molecular weight of 365.40 g/mol. Its IUPAC name is N,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one.

Molecular Properties

Compound NameN,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one
PubChem CID143602636
Molecular FormulaC16H29F6NO
Molecular Weight365.40 g/mol
Exact Mass365.22
IUPAC NameN,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one
SMILESCC(=O)C(C)(C)CC(C)(C)C.CCCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H20O.C6H9F6N/c1-8(11)10(5,6)7-9(2,3)4;1-2-3-4-13(5(7,8)9)6(10,11)12/h7H2,1-6H3;2-4H2,1H3
InChIKeyYFUYIGOTAQDFBX-UHFFFAOYSA-N
XLogP6.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one?
The IUPAC name of N,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one (CID 143602636) is N,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one.
What is the SMILES notation for N,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one?
The canonical SMILES for N,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one is CC(=O)C(C)(C)CC(C)(C)C.CCCCN(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one?
The InChIKey is YFUYIGOTAQDFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C6H9F6N/c1-8(11)10(5,6)7-9(2,3)4;1-2-3-4-13(5(7,8)9)6(10,11)12/h7H2,1-6H3;2-4H2,1H3.
What are the key properties of N,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one?
N,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one has a molecular weight of 365.40 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one is sourced from PubChem (CID 143602636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).