3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline

C16H14FN — CID 43189639

IUPAC3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
SMILESC#Cc1cccc(NC(C)c2ccc(F)cc2)c1
InChIInChI=1S/C16H14FN/c1-3-13-5-4-6-16(11-13)18-12(2)14-7-9-15(17)10-8-14/h1,4-12,18H,2H3
InChIKeyLOEKRANSCCSZHQ-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.98
Rot. Bonds3

About 3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline

3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline (PubChem CID 43189639) has the molecular formula C16H14FN and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
PubChem CID43189639
Molecular FormulaC16H14FN
Molecular Weight239.29 g/mol
Exact Mass239.11
IUPAC Name3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
SMILESC#Cc1cccc(NC(C)c2ccc(F)cc2)c1
InChIInChI=1S/C16H14FN/c1-3-13-5-4-6-16(11-13)18-12(2)14-7-9-15(17)10-8-14/h1,4-12,18H,2H3
InChIKeyLOEKRANSCCSZHQ-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.98
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

4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
3-fluoro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43178604
3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 43101198
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline
CID 43755518
5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200548
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline
CID 82961346
N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline
CID 114082603
3-ethynyl-N-(1-thiophen-2-ylethyl)aniline
CID 43189637
3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide
CID 43755444
3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43755503
N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43692006
3-ethynyl-N-(4-propan-2-ylphenyl)aniline
CID 155290560

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline?
The IUPAC name of 3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline (CID 43189639) is 3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline.
What is the SMILES notation for 3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline?
The canonical SMILES for 3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline is C#Cc1cccc(NC(C)c2ccc(F)cc2)c1.
What is the InChIKey of 3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline?
The InChIKey is LOEKRANSCCSZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN/c1-3-13-5-4-6-16(11-13)18-12(2)14-7-9-15(17)10-8-14/h1,4-12,18H,2H3.
What are the key properties of 3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline?
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline has a molecular weight of 239.29 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline is sourced from PubChem (CID 43189639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).