N-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine

C21H46F3N3 — CID 160886122

IUPACN-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESC=CCNC(C)(C)C.CC(C)(C)NCC(F)(F)F.CCCCNC(C)(C)C
InChIInChI=1S/C8H19N.C7H15N.C6H12F3N/c1-5-6-7-9-8(2,3)4;1-5-6-8-7(2,3)4;1-5(2,3)10-4-6(7,8)9/h9H,5-7H2,1-4H3;5,8H,1,6H2,2-4H3;10H,4H2,1-3H3
InChIKeySNQRZMPKJZDRIN-UHFFFAOYSA-N
MW397.61 g/mol
LogP5.67
Rot. Bonds6

About N-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine

N-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine (PubChem CID 160886122) has the molecular formula C21H46F3N3 and a molecular weight of 397.61 g/mol. Its IUPAC name is N-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine.

Molecular Properties

Compound NameN-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine
PubChem CID160886122
Molecular FormulaC21H46F3N3
Molecular Weight397.61 g/mol
Exact Mass397.36
IUPAC NameN-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESC=CCNC(C)(C)C.CC(C)(C)NCC(F)(F)F.CCCCNC(C)(C)C
InChIInChI=1S/C8H19N.C7H15N.C6H12F3N/c1-5-6-7-9-8(2,3)4;1-5-6-8-7(2,3)4;1-5(2,3)10-4-6(7,8)9/h9H,5-7H2,1-4H3;5,8H,1,6H2,2-4H3;10H,4H2,1-3H3
InChIKeySNQRZMPKJZDRIN-UHFFFAOYSA-N
XLogP5.67
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine?
The IUPAC name of N-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine (CID 160886122) is N-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine.
What is the SMILES notation for N-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine?
The canonical SMILES for N-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine is C=CCNC(C)(C)C.CC(C)(C)NCC(F)(F)F.CCCCNC(C)(C)C.
What is the InChIKey of N-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine?
The InChIKey is SNQRZMPKJZDRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C7H15N.C6H12F3N/c1-5-6-7-9-8(2,3)4;1-5-6-8-7(2,3)4;1-5(2,3)10-4-6(7,8)9/h9H,5-7H2,1-4H3;5,8H,1,6H2,2-4H3;10H,4H2,1-3H3.
What are the key properties of N-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine?
N-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine has a molecular weight of 397.61 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine is sourced from PubChem (CID 160886122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).