N-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine

C11H13ClFN — CID 141116568

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine
SMILESC=CCN(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H13ClFN/c1-3-6-14(2)8-9-4-5-10(12)11(13)7-9/h3-5,7H,1,6,8H2,2H3
InChIKeyXYEPRAPWBYCKSS-UHFFFAOYSA-N
MW213.68 g/mol
LogP3.10
Rot. Bonds4

About N-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine

N-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine (PubChem CID 141116568) has the molecular formula C11H13ClFN and a molecular weight of 213.68 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine
PubChem CID141116568
Molecular FormulaC11H13ClFN
Molecular Weight213.68 g/mol
Exact Mass213.07
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine
SMILESC=CCN(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H13ClFN/c1-3-6-14(2)8-9-4-5-10(12)11(13)7-9/h3-5,7H,1,6,8H2,2H3
InChIKeyXYEPRAPWBYCKSS-UHFFFAOYSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.68
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzenemethanamine, 4-chloro-N-methyl-
CID 66905
Clofilium
CID 2798
Benzenemethanamine, 3-chloro-N-methyl-
CID 122721
Lauryldimethyl-3,4-dichlorobenzylammonium chloride
CID 7605
4-Chloro-N-pentylbenzenemethanamine
CID 2466110
Benzenemethanamine, 2-chloro-N-methyl-
CID 66754
1-(2-Chloro-6-fluoro-benzyl)-4-methyl-piperazine
CID 677773
Benzenemethanamine, 2-chloro-N-ethyl-6-fluoro-
CID 3034945
Benzyl-(4-chloro-benzyl)-amine
CID 816344
1-(3-Chlorobenzyl)azepane
CID 791415
2-(2-Chlorophenyl)-N,N-dimethylethanamine
CID 176468
LY 97119
CID 194450

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine (CID 141116568) is N-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine is C=CCN(C)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine?
The InChIKey is XYEPRAPWBYCKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN/c1-3-6-14(2)8-9-4-5-10(12)11(13)7-9/h3-5,7H,1,6,8H2,2H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine?
N-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine has a molecular weight of 213.68 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 141116568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).