(1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine

C14H20FN — CID 130217155

IUPAC(1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine
SMILESC#CCN(C)[C@H](C)[C@H](F)C1=CC=CCC1C
InChIInChI=1S/C14H20FN/c1-5-10-16(4)12(3)14(15)13-9-7-6-8-11(13)2/h1,6-7,9,11-12,14H,8,10H2,2-4H3/t11?,12-,14+/m1/s1
InChIKeyXAUKJCLGJNRKDB-AOUZGSJDSA-N
MW221.32 g/mol
LogP2.80
Rot. Bonds4

About (1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine

(1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine (PubChem CID 130217155) has the molecular formula C14H20FN and a molecular weight of 221.32 g/mol. Its IUPAC name is (1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine.

Molecular Properties

Compound Name(1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine
PubChem CID130217155
Molecular FormulaC14H20FN
Molecular Weight221.32 g/mol
Exact Mass221.16
IUPAC Name(1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine
SMILESC#CCN(C)[C@H](C)[C@H](F)C1=CC=CCC1C
InChIInChI=1S/C14H20FN/c1-5-10-16(4)12(3)14(15)13-9-7-6-8-11(13)2/h1,6-7,9,11-12,14H,8,10H2,2-4H3/t11?,12-,14+/m1/s1
InChIKeyXAUKJCLGJNRKDB-AOUZGSJDSA-N
XLogP2.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine?
The IUPAC name of (1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine (CID 130217155) is (1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine.
What is the SMILES notation for (1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine?
The canonical SMILES for (1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine is C#CCN(C)[C@H](C)[C@H](F)C1=CC=CCC1C.
What is the InChIKey of (1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine?
The InChIKey is XAUKJCLGJNRKDB-AOUZGSJDSA-N. The full InChI is InChI=1S/C14H20FN/c1-5-10-16(4)12(3)14(15)13-9-7-6-8-11(13)2/h1,6-7,9,11-12,14H,8,10H2,2-4H3/t11?,12-,14+/m1/s1.
What are the key properties of (1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine?
(1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine has a molecular weight of 221.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-fluoro-N-methyl-1-(6-methylcyclohexa-1,3-dien-1-yl)-N-prop-2-ynylpropan-2-amine is sourced from PubChem (CID 130217155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).