3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline

C17H16FNO — CID 43755503

IUPAC3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
SMILESC#Cc1cccc(NC(C)c2ccc(OC)cc2F)c1
InChIInChI=1S/C17H16FNO/c1-4-13-6-5-7-14(10-13)19-12(2)16-9-8-15(20-3)11-17(16)18/h1,5-12,19H,2-3H3
InChIKeyKBSYFYMRYGUGJD-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.99
Rot. Bonds4

About 3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline

3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline (PubChem CID 43755503) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
PubChem CID43755503
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
SMILESC#Cc1cccc(NC(C)c2ccc(OC)cc2F)c1
InChIInChI=1S/C17H16FNO/c1-4-13-6-5-7-14(10-13)19-12(2)16-9-8-15(20-3)11-17(16)18/h1,5-12,19H,2-3H3
InChIKeyKBSYFYMRYGUGJD-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol
CID 43200553
3-ethyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43765130
3-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzamide
CID 43767602
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline
CID 82961346
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline
CID 43755518
2,3-difluoro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 61074846
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639
4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
CID 43774339
5-fluoro-2-[1-(3-methoxyanilino)ethyl]phenol
CID 55146491
N-(3-ethynylphenyl)-N'-(2-fluoro-5-methoxyphenyl)oxamide
CID 99584775
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-methoxyaniline
CID 43765572
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline?
The IUPAC name of 3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline (CID 43755503) is 3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline.
What is the SMILES notation for 3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline?
The canonical SMILES for 3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline is C#Cc1cccc(NC(C)c2ccc(OC)cc2F)c1.
What is the InChIKey of 3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline?
The InChIKey is KBSYFYMRYGUGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c1-4-13-6-5-7-14(10-13)19-12(2)16-9-8-15(20-3)11-17(16)18/h1,5-12,19H,2-3H3.
What are the key properties of 3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline?
3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline has a molecular weight of 269.32 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline is sourced from PubChem (CID 43755503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).