2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine

C12H15ClFNO — CID 115575005

IUPAC2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Cl)CNC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H15ClFNO/c1-8(13)7-15-9(2)10-4-5-12(16-3)11(14)6-10/h4-6,9,15H,1,7H2,2-3H3
InChIKeyCEJNIDUEJYTABJ-UHFFFAOYSA-N
MW243.71 g/mol
LogP3.24
Rot. Bonds5

About 2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine

2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine (PubChem CID 115575005) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine
PubChem CID115575005
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Cl)CNC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H15ClFNO/c1-8(13)7-15-9(2)10-4-5-12(16-3)11(14)6-10/h4-6,9,15H,1,7H2,2-3H3
InChIKeyCEJNIDUEJYTABJ-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-chloroprop-2-en-1-amine
CID 115891030
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-N,N-dimethylacetamide
CID 43214750
(2R)-1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103906950
N-cyclopropyl-2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]acetamide
CID 43401121
4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile
CID 115914520
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 62331698
1-(3-fluoro-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
CID 115894167
1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylpropan-2-ol
CID 63239724
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 115897048
2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 81373833
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine (CID 115575005) is 2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine is C=C(Cl)CNC(C)c1ccc(OC)c(F)c1.
What is the InChIKey of 2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine?
The InChIKey is CEJNIDUEJYTABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-8(13)7-15-9(2)10-4-5-12(16-3)11(14)6-10/h4-6,9,15H,1,7H2,2-3H3.
What are the key properties of 2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine?
2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine has a molecular weight of 243.71 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 115575005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).