(3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine

C17H24FN — CID 170020840

IUPAC(3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine
SMILESC#CN(CC1=C[C@@H](C)CC(F)C1)C(=C)/C=C(\C)CC
InChIInChI=1S/C17H24FN/c1-6-13(3)8-15(5)19(7-2)12-16-9-14(4)10-17(18)11-16/h2,8-9,14,17H,5-6,10-12H2,1,3-4H3/b13-8+/t14-,17?/m1/s1
InChIKeyHBLYALJDLASEAJ-RLXQHOJCSA-N
MW261.38 g/mol
LogP4.44
Rot. Bonds5

About (3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine

(3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine (PubChem CID 170020840) has the molecular formula C17H24FN and a molecular weight of 261.38 g/mol. Its IUPAC name is (3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine
PubChem CID170020840
Molecular FormulaC17H24FN
Molecular Weight261.38 g/mol
Exact Mass261.19
IUPAC Name(3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine
SMILESC#CN(CC1=C[C@@H](C)CC(F)C1)C(=C)/C=C(\C)CC
InChIInChI=1S/C17H24FN/c1-6-13(3)8-15(5)19(7-2)12-16-9-14(4)10-17(18)11-16/h2,8-9,14,17H,5-6,10-12H2,1,3-4H3/b13-8+/t14-,17?/m1/s1
InChIKeyHBLYALJDLASEAJ-RLXQHOJCSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine with MolForge

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Related Compounds

(3Z)-N-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-4,5-dimethyl-N-propan-2-yl-3-prop-1-en-2-ylnona-1,3-dien-2-amine
CID 130242943
(3Z)-N-(7-fluoronon-3-en-8-ynyl)-N,4,5-trimethyl-3-prop-1-en-2-ylnona-1,3-dien-2-amine
CID 130242987
(3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine
CID 130243094
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylideneocta-1,3,6-trien-2-amine
CID 132123933
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylidene-3-(3-methyl-2-prop-1-en-2-ylpentyl)octa-1,3,6-trien-2-amine
CID 132123939
(3Z,6Z)-N-[(4,4-dimethylcyclohex-2-en-1-yl)methyl]-N-ethyl-3-[(Z)-1-fluoro-3-methyl-2-methylidenepent-3-enylidene]-4-methylnona-1,6,8-trien-2-amine
CID 132124064
(6E)-6-[(E,2E)-3-ethyl-2-ethylidene-4-methylhex-3-enylidene]-1-[(4-fluoro-4-methylcyclohexyl)methyl]-4-methyl-5-methylidene-2H-pyridine
CID 135295121
3-(3-fluoropropyl)-1-methyl-6-propan-2-yl-2H-pyridine
CID 146538057
N-(1-fluoro-2-methylpropan-2-yl)-N-methyl-4-propan-2-ylcyclohexa-1,3-dien-1-amine
CID 155197697
(3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine
CID 166689100
(3Z)-N-[(Z)-2-(1-fluoroethenyl)but-2-enyl]-N,4,5-trimethyl-3-prop-1-en-2-yldeca-1,3-dien-2-amine
CID 166907484
N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine
CID 167169453

Frequently Asked Questions

What is the IUPAC name of (3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine?
The IUPAC name of (3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine (CID 170020840) is (3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine.
What is the SMILES notation for (3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine?
The canonical SMILES for (3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine is C#CN(CC1=C[C@@H](C)CC(F)C1)C(=C)/C=C(\C)CC.
What is the InChIKey of (3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine?
The InChIKey is HBLYALJDLASEAJ-RLXQHOJCSA-N. The full InChI is InChI=1S/C17H24FN/c1-6-13(3)8-15(5)19(7-2)12-16-9-14(4)10-17(18)11-16/h2,8-9,14,17H,5-6,10-12H2,1,3-4H3/b13-8+/t14-,17?/m1/s1.
What are the key properties of (3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine?
(3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine has a molecular weight of 261.38 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine is sourced from PubChem (CID 170020840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).