N-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine

C12H16FN — CID 138478226

IUPACN-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine
SMILESC/C=C\C1=CC(CNCF)C=CC=C1
InChIInChI=1S/C12H16FN/c1-2-5-11-6-3-4-7-12(8-11)9-14-10-13/h2-8,12,14H,9-10H2,1H3/b5-2-
InChIKeyQRLRBOOUYIXNFY-DJWKRKHSSA-N
MW193.26 g/mol
LogP2.75
Rot. Bonds4

About N-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine

N-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine (PubChem CID 138478226) has the molecular formula C12H16FN and a molecular weight of 193.26 g/mol. Its IUPAC name is N-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine.

Molecular Properties

Compound NameN-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine
PubChem CID138478226
Molecular FormulaC12H16FN
Molecular Weight193.26 g/mol
Exact Mass193.13
IUPAC NameN-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine
SMILESC/C=C\C1=CC(CNCF)C=CC=C1
InChIInChI=1S/C12H16FN/c1-2-5-11-6-3-4-7-12(8-11)9-14-10-13/h2-8,12,14H,9-10H2,1H3/b5-2-
InChIKeyQRLRBOOUYIXNFY-DJWKRKHSSA-N
XLogP2.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,3E)-2-ethylidene-4-fluoro-N-methylhexa-3,5-dien-1-amine
CID 88224148
(3Z,5E)-6-fluoro-N,2-dimethylocta-3,5,7-trien-1-amine
CID 88267348
2-(2-fluorocyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 89035224
(3Z)-N-(2-fluoroethyl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-amine
CID 89153630
5-[(1E)-2-fluorobuta-1,3-dienyl]-4-methyl-1,2,3,6-tetrahydropyridine
CID 89167830
2-ethylidene-4-fluoro-N-methylhexa-3,5-dien-1-amine
CID 90894312
7-fluoro-N,3-dimethyl-4-methylideneocta-5,7-dien-1-amine
CID 123382807
(2E,3Z)-N-(2,2-difluoroethyl)-2-ethylidenehexa-3,5-dien-1-amine
CID 129116402
(2E,4Z)-2-fluoro-N-methyl-4-propan-2-ylhepta-2,4,6-trien-1-amine
CID 129146420
(Z)-4-[(Z)-3-fluoroprop-1-enyl]-N,3-dimethylhept-4-en-1-amine
CID 129210432
(3Z,5Z)-6-fluoro-5-(fluoromethyl)-N-(methoxymethyl)-7-methylocta-3,5-dien-1-amine
CID 132162620
(Z)-1-fluoro-2-methyl-N-(2-methylpropyl)pent-2-en-1-amine
CID 134409229

Frequently Asked Questions

What is the IUPAC name of N-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine?
The IUPAC name of N-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine (CID 138478226) is N-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine.
What is the SMILES notation for N-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine?
The canonical SMILES for N-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine is C/C=C\C1=CC(CNCF)C=CC=C1.
What is the InChIKey of N-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine?
The InChIKey is QRLRBOOUYIXNFY-DJWKRKHSSA-N. The full InChI is InChI=1S/C12H16FN/c1-2-5-11-6-3-4-7-12(8-11)9-14-10-13/h2-8,12,14H,9-10H2,1H3/b5-2-.
What are the key properties of N-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine?
N-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine has a molecular weight of 193.26 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(fluoromethyl)-1-[3-[(Z)-prop-1-enyl]cyclohepta-2,4,6-trien-1-yl]methanamine is sourced from PubChem (CID 138478226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).