(4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine

C20H32F3N — CID 146633931

IUPAC(4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine
SMILESC=C(C)CCCCCC(=C)/C=C\CC(=C)N(C)C(CC)C(F)(F)F
InChIInChI=1S/C20H32F3N/c1-7-19(20(21,22)23)24(6)18(5)15-11-14-17(4)13-10-8-9-12-16(2)3/h11,14,19H,2,4-5,7-10,12-13,15H2,1,3,6H3/b14-11-
InChIKeyBDNNMIATWNKYFZ-KAMYIIQDSA-N
MW343.48 g/mol
LogP6.80
Rot. Bonds12

About (4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine

(4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine (PubChem CID 146633931) has the molecular formula C20H32F3N and a molecular weight of 343.48 g/mol. Its IUPAC name is (4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine.

Molecular Properties

Compound Name(4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine
PubChem CID146633931
Molecular FormulaC20H32F3N
Molecular Weight343.48 g/mol
Exact Mass343.25
IUPAC Name(4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine
SMILESC=C(C)CCCCCC(=C)/C=C\CC(=C)N(C)C(CC)C(F)(F)F
InChIInChI=1S/C20H32F3N/c1-7-19(20(21,22)23)24(6)18(5)15-11-14-17(4)13-10-8-9-12-16(2)3/h11,14,19H,2,4-5,7-10,12-13,15H2,1,3,6H3/b14-11-
InChIKeyBDNNMIATWNKYFZ-KAMYIIQDSA-N
XLogP6.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.48
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine?
The IUPAC name of (4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine (CID 146633931) is (4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine.
What is the SMILES notation for (4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine?
The canonical SMILES for (4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine is C=C(C)CCCCCC(=C)/C=C\CC(=C)N(C)C(CC)C(F)(F)F.
What is the InChIKey of (4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine?
The InChIKey is BDNNMIATWNKYFZ-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H32F3N/c1-7-19(20(21,22)23)24(6)18(5)15-11-14-17(4)13-10-8-9-12-16(2)3/h11,14,19H,2,4-5,7-10,12-13,15H2,1,3,6H3/b14-11-.
What are the key properties of (4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine?
(4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine has a molecular weight of 343.48 g/mol, XLogP of 6.80, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N,12-dimethyl-6-methylidene-N-(1,1,1-trifluorobutan-2-yl)trideca-1,4,12-trien-2-amine is sourced from PubChem (CID 146633931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).