ethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine

C17H34F3N — CID 142543512

IUPACethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine
SMILESC=C/C=C(\C)C[C@](C)(CC(F)(F)F)NC(C)C.CC.CC
InChIInChI=1S/C13H22F3N.2C2H6/c1-6-7-11(4)8-12(5,17-10(2)3)9-13(14,15)16;2*1-2/h6-7,10,17H,1,8-9H2,2-5H3;2*1-2H3/b11-7+;;/t12-;;/m1../s1
InChIKeyXSOJRSBZXPYOSZ-YPAWVDPYSA-N
MW309.46 g/mol
LogP6.27
Rot. Bonds6

About ethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine

ethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine (PubChem CID 142543512) has the molecular formula C17H34F3N and a molecular weight of 309.46 g/mol. Its IUPAC name is ethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine.

Molecular Properties

Compound Nameethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine
PubChem CID142543512
Molecular FormulaC17H34F3N
Molecular Weight309.46 g/mol
Exact Mass309.26
IUPAC Nameethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine
SMILESC=C/C=C(\C)C[C@](C)(CC(F)(F)F)NC(C)C.CC.CC
InChIInChI=1S/C13H22F3N.2C2H6/c1-6-7-11(4)8-12(5,17-10(2)3)9-13(14,15)16;2*1-2/h6-7,10,17H,1,8-9H2,2-5H3;2*1-2H3/b11-7+;;/t12-;;/m1../s1
InChIKeyXSOJRSBZXPYOSZ-YPAWVDPYSA-N
XLogP6.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.46
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine?
The IUPAC name of ethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine (CID 142543512) is ethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine.
What is the SMILES notation for ethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine?
The canonical SMILES for ethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine is C=C/C=C(\C)C[C@](C)(CC(F)(F)F)NC(C)C.CC.CC.
What is the InChIKey of ethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine?
The InChIKey is XSOJRSBZXPYOSZ-YPAWVDPYSA-N. The full InChI is InChI=1S/C13H22F3N.2C2H6/c1-6-7-11(4)8-12(5,17-10(2)3)9-13(14,15)16;2*1-2/h6-7,10,17H,1,8-9H2,2-5H3;2*1-2H3/b11-7+;;/t12-;;/m1../s1.
What are the key properties of ethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine?
ethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine has a molecular weight of 309.46 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine is sourced from PubChem (CID 142543512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).