(3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine

C14H19FIN — CID 134365611

IUPAC(3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine
SMILESCCC[C@H](CCN(C)I)C1=CC=C=C(F)C=C1
InChIInChI=1S/C14H19FIN/c1-3-5-12(10-11-17(2)16)13-6-4-7-14(15)9-8-13/h4,6,8-9,12H,3,5,10-11H2,1-2H3/t12-/m1/s1
InChIKeyMTTUQHZZCNRQMO-GFCCVEGCSA-N
MW347.22 g/mol
LogP4.58
Rot. Bonds6

About (3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine

(3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine (PubChem CID 134365611) has the molecular formula C14H19FIN and a molecular weight of 347.22 g/mol. Its IUPAC name is (3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine.

Molecular Properties

Compound Name(3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine
PubChem CID134365611
Molecular FormulaC14H19FIN
Molecular Weight347.22 g/mol
Exact Mass347.05
IUPAC Name(3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine
SMILESCCC[C@H](CCN(C)I)C1=CC=C=C(F)C=C1
InChIInChI=1S/C14H19FIN/c1-3-5-12(10-11-17(2)16)13-6-4-7-14(15)9-8-13/h4,6,8-9,12H,3,5,10-11H2,1-2H3/t12-/m1/s1
InChIKeyMTTUQHZZCNRQMO-GFCCVEGCSA-N
XLogP4.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine?
The IUPAC name of (3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine (CID 134365611) is (3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine.
What is the SMILES notation for (3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine?
The canonical SMILES for (3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine is CCC[C@H](CCN(C)I)C1=CC=C=C(F)C=C1.
What is the InChIKey of (3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine?
The InChIKey is MTTUQHZZCNRQMO-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19FIN/c1-3-5-12(10-11-17(2)16)13-6-4-7-14(15)9-8-13/h4,6,8-9,12H,3,5,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of (3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine?
(3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine has a molecular weight of 347.22 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-N-iodo-N-methylhexan-1-amine is sourced from PubChem (CID 134365611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).