2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine

C12H19FIN — CID 134375638

IUPAC2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine
SMILESC[C@@H](I)C1C=CC(CN(C)CCF)=CC1
InChIInChI=1S/C12H19FIN/c1-10(14)12-5-3-11(4-6-12)9-15(2)8-7-13/h3-5,10,12H,6-9H2,1-2H3/t10-,12?/m1/s1
InChIKeyRGRDGBDMKWYXNS-RWANSRKNSA-N
MW323.19 g/mol
LogP3.21
Rot. Bonds5

About 2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine

2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine (PubChem CID 134375638) has the molecular formula C12H19FIN and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine
PubChem CID134375638
Molecular FormulaC12H19FIN
Molecular Weight323.19 g/mol
Exact Mass323.05
IUPAC Name2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine
SMILESC[C@@H](I)C1C=CC(CN(C)CCF)=CC1
InChIInChI=1S/C12H19FIN/c1-10(14)12-5-3-11(4-6-12)9-15(2)8-7-13/h3-5,10,12H,6-9H2,1-2H3/t10-,12?/m1/s1
InChIKeyRGRDGBDMKWYXNS-RWANSRKNSA-N
XLogP3.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine with MolForge

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Related Compounds

(Z,7S)-N-ethyl-7-fluoro-N,3-dimethyl-4-methylidenenon-5-en-1-amine
CID 134365675
(5Z,7E)-7-fluoro-N,3-dimethyl-4-methylidene-N-propylnona-5,7-dien-1-amine
CID 134365787
(2E,4E)-2-ethenyl-N-(2-fluoroethyl)-N,5,6-trimethylhepta-2,4-dien-1-amine
CID 142309239
(3Z,5Z)-N-(2-fluoroethyl)-N-methyl-2-methylidene-5-propan-2-ylhepta-3,5-dien-1-amine
CID 155197638
N-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine
CID 163954776
N-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine
CID 90948653
(2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine
CID 134221112
4-[(1Z,3E)-1-iodopenta-1,3-dien-3-yl]-1-methyl-3,6-dihydro-2H-pyridine
CID 143046246
N-ethyl-6-(1-iodoethyl)-N-methylcyclohexa-2,4-dien-1-amine
CID 167223504

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine?
The IUPAC name of 2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine (CID 134375638) is 2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine.
What is the SMILES notation for 2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine?
The canonical SMILES for 2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine is C[C@@H](I)C1C=CC(CN(C)CCF)=CC1.
What is the InChIKey of 2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine?
The InChIKey is RGRDGBDMKWYXNS-RWANSRKNSA-N. The full InChI is InChI=1S/C12H19FIN/c1-10(14)12-5-3-11(4-6-12)9-15(2)8-7-13/h3-5,10,12H,6-9H2,1-2H3/t10-,12?/m1/s1.
What are the key properties of 2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine?
2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine has a molecular weight of 323.19 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-[(1R)-1-iodoethyl]cyclohexa-1,5-dien-1-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 134375638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).