N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine

C12H14FN — CID 130535101

IUPACN-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine
SMILESC#Cc1cc(CNC(C)C)ccc1F
InChIInChI=1S/C12H14FN/c1-4-11-7-10(5-6-12(11)13)8-14-9(2)3/h1,5-7,9,14H,8H2,2-3H3
InChIKeyJSYVPNCGVYSPGV-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.31
Rot. Bonds3

About N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine

N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine (PubChem CID 130535101) has the molecular formula C12H14FN and a molecular weight of 191.25 g/mol. Its IUPAC name is N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine
PubChem CID130535101
Molecular FormulaC12H14FN
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC NameN-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine
SMILESC#Cc1cc(CNC(C)C)ccc1F
InChIInChI=1S/C12H14FN/c1-4-11-7-10(5-6-12(11)13)8-14-9(2)3/h1,5-7,9,14H,8H2,2-3H3
InChIKeyJSYVPNCGVYSPGV-UHFFFAOYSA-N
XLogP2.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.31
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

2-fluoro-N,N-dimethyl-5-[(propan-2-ylamino)methyl]aniline
CID 84753813
N-[[3-(2,5-difluorophenyl)-4-fluorophenyl]methyl]propan-2-amine
CID 61033377
N-[[3-[[ethyl(prop-2-ynyl)amino]methyl]-4-fluorophenyl]methyl]propan-2-amine
CID 107455460
N-[(3-cyclopropyl-4-fluorophenyl)methyl]propan-2-amine
CID 62491870
N-[[3-(3,5-difluorophenyl)-4-fluorophenyl]methyl]propan-2-amine
CID 61026035
2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid
CID 117222086
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
CID 107883319
N-[(4-tert-butyl-3-fluorophenyl)methyl]propan-2-amine
CID 158055117
2-fluoro-5-[(propan-2-ylamino)methyl]-N,N-dipropylaniline
CID 84753345
N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 43280276
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine?
The IUPAC name of N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine (CID 130535101) is N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine is C#Cc1cc(CNC(C)C)ccc1F.
What is the InChIKey of N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine?
The InChIKey is JSYVPNCGVYSPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN/c1-4-11-7-10(5-6-12(11)13)8-14-9(2)3/h1,5-7,9,14H,8H2,2-3H3.
What are the key properties of N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine?
N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine has a molecular weight of 191.25 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine is sourced from PubChem (CID 130535101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).