[6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine

C19H28F3N — CID 174195980

IUPAC[6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine
SMILESCC=C=C(/C=C\C(CC)C(F)(F)F)CC1=CCC(CN)C(C)C1
InChIInChI=1S/C19H28F3N/c1-4-6-15(8-10-18(5-2)19(20,21)22)12-16-7-9-17(13-23)14(3)11-16/h4,7-8,10,14,17-18H,5,9,11-13,23H2,1-3H3/b10-8-
InChIKeyXPLBQJZMJMATOG-NTMALXAHSA-N
MW327.43 g/mol
LogP5.55
Rot. Bonds6

About [6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine

[6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine (PubChem CID 174195980) has the molecular formula C19H28F3N and a molecular weight of 327.43 g/mol. Its IUPAC name is [6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine.

Molecular Properties

Compound Name[6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine
PubChem CID174195980
Molecular FormulaC19H28F3N
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name[6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine
SMILESCC=C=C(/C=C\C(CC)C(F)(F)F)CC1=CCC(CN)C(C)C1
InChIInChI=1S/C19H28F3N/c1-4-6-15(8-10-18(5-2)19(20,21)22)12-16-7-9-17(13-23)14(3)11-16/h4,7-8,10,14,17-18H,5,9,11-13,23H2,1-3H3/b10-8-
InChIKeyXPLBQJZMJMATOG-NTMALXAHSA-N
XLogP5.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 [6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine?
The IUPAC name of [6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine (CID 174195980) is [6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine.
What is the SMILES notation for [6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine?
The canonical SMILES for [6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine is CC=C=C(/C=C\C(CC)C(F)(F)F)CC1=CCC(CN)C(C)C1.
What is the InChIKey of [6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine?
The InChIKey is XPLBQJZMJMATOG-NTMALXAHSA-N. The full InChI is InChI=1S/C19H28F3N/c1-4-6-15(8-10-18(5-2)19(20,21)22)12-16-7-9-17(13-23)14(3)11-16/h4,7-8,10,14,17-18H,5,9,11-13,23H2,1-3H3/b10-8-.
What are the key properties of [6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine?
[6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine has a molecular weight of 327.43 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine is sourced from PubChem (CID 174195980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).