4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine

C12H14F5N — CID 126659956

IUPAC4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine
SMILESC=C/C=C\C=C\NC(=C)C(C(C)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F5N/c1-4-5-6-7-8-18-9(2)10(11(3,13)14)12(15,16)17/h4-8,10,18H,1-2H2,3H3/b6-5-,8-7+
InChIKeyFWNLJCJYWRULCW-IGTJQSIKSA-N
MW267.24 g/mol
LogP4.18
Rot. Bonds6

About 4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine

4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine (PubChem CID 126659956) has the molecular formula C12H14F5N and a molecular weight of 267.24 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine.

Molecular Properties

Compound Name4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine
PubChem CID126659956
Molecular FormulaC12H14F5N
Molecular Weight267.24 g/mol
Exact Mass267.10
IUPAC Name4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine
SMILESC=C/C=C\C=C\NC(=C)C(C(C)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F5N/c1-4-5-6-7-8-18-9(2)10(11(3,13)14)12(15,16)17/h4-8,10,18H,1-2H2,3H3/b6-5-,8-7+
InChIKeyFWNLJCJYWRULCW-IGTJQSIKSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 54.18
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 4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine?
The IUPAC name of 4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine (CID 126659956) is 4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine.
What is the SMILES notation for 4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine?
The canonical SMILES for 4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine is C=C/C=C\C=C\NC(=C)C(C(C)(F)F)C(F)(F)F.
What is the InChIKey of 4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine?
The InChIKey is FWNLJCJYWRULCW-IGTJQSIKSA-N. The full InChI is InChI=1S/C12H14F5N/c1-4-5-6-7-8-18-9(2)10(11(3,13)14)12(15,16)17/h4-8,10,18H,1-2H2,3H3/b6-5-,8-7+.
What are the key properties of 4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine?
4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine has a molecular weight of 267.24 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(1E,3Z)-hexa-1,3,5-trienyl]-3-(trifluoromethyl)pent-1-en-2-amine is sourced from PubChem (CID 126659956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).