N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline

C16H13ClFN — CID 43755518

IUPACN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline
SMILESC#Cc1cccc(NC(C)c2ccc(F)cc2Cl)c1
InChIInChI=1S/C16H13ClFN/c1-3-12-5-4-6-14(9-12)19-11(2)15-8-7-13(18)10-16(15)17/h1,4-11,19H,2H3
InChIKeyVRWBDTKMAZBFFY-UHFFFAOYSA-N
MW273.74 g/mol
LogP4.63
Rot. Bonds3

About N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline

N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline (PubChem CID 43755518) has the molecular formula C16H13ClFN and a molecular weight of 273.74 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline
PubChem CID43755518
Molecular FormulaC16H13ClFN
Molecular Weight273.74 g/mol
Exact Mass273.07
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline
SMILESC#Cc1cccc(NC(C)c2ccc(F)cc2Cl)c1
InChIInChI=1S/C16H13ClFN/c1-3-12-5-4-6-14(9-12)19-11(2)15-8-7-13(18)10-16(15)17/h1,4-11,19H,2H3
InChIKeyVRWBDTKMAZBFFY-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline
CID 82961346
3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43755503
N-[1-(2-chloro-4-fluorophenyl)ethyl]naphthalen-2-amine
CID 43780295
4-[1-(2-chloro-4-fluorophenyl)ethylamino]phenol
CID 43790400
2-bromo-3-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]aniline
CID 103478123
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318208
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-2-methylphenol
CID 107701003
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-1,3-dihydrobenzimidazol-2-one
CID 43766489
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
CID 43766019
N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline
CID 114082603
2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol
CID 43200553

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline (CID 43755518) is N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline is C#Cc1cccc(NC(C)c2ccc(F)cc2Cl)c1.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline?
The InChIKey is VRWBDTKMAZBFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN/c1-3-12-5-4-6-14(9-12)19-11(2)15-8-7-13(18)10-16(15)17/h1,4-11,19H,2H3.
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline?
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline has a molecular weight of 273.74 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline is sourced from PubChem (CID 43755518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).