N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine

C10H11ClFN — CID 28563338

IUPACN-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(F)cc1Cl
InChIInChI=1S/C10H11ClFN/c1-2-5-13-7-8-3-4-9(12)6-10(8)11/h2-4,6,13H,1,5,7H2
InChIKeyZLGVFAKIKOATSS-UHFFFAOYSA-N
MW199.66 g/mol
LogP2.75
Rot. Bonds4

About N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine

N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine (PubChem CID 28563338) has the molecular formula C10H11ClFN and a molecular weight of 199.66 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine
PubChem CID28563338
Molecular FormulaC10H11ClFN
Molecular Weight199.66 g/mol
Exact Mass199.06
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(F)cc1Cl
InChIInChI=1S/C10H11ClFN/c1-2-5-13-7-8-3-4-9(12)6-10(8)11/h2-4,6,13H,1,5,7H2
InChIKeyZLGVFAKIKOATSS-UHFFFAOYSA-N
XLogP2.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.66
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine 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

N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 115732344
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17056749
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294024
N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580041
3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide
CID 102666967
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66536519
N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine
CID 103792840
N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine
CID 103604958
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66529341
4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 64913736
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757713
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 28586559

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine (CID 28563338) is N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine is C=CCNCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine?
The InChIKey is ZLGVFAKIKOATSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN/c1-2-5-13-7-8-3-4-9(12)6-10(8)11/h2-4,6,13H,1,5,7H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine?
N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine has a molecular weight of 199.66 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-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 28563338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).