(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'}

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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).