4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol

C12H14FNO — CID 106225386

IUPAC4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol
SMILESC#CC(CC)NCc1cc(F)ccc1O
InChIInChI=1S/C12H14FNO/c1-3-11(4-2)14-8-9-7-10(13)5-6-12(9)15/h1,5-7,11,14-15H,4,8H2,2H3
InChIKeyCHXRHQGNZORSDW-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.03
Rot. Bonds4

About 4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol

4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol (PubChem CID 106225386) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol
PubChem CID106225386
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol
SMILESC#CC(CC)NCc1cc(F)ccc1O
InChIInChI=1S/C12H14FNO/c1-3-11(4-2)14-8-9-7-10(13)5-6-12(9)15/h1,5-7,11,14-15H,4,8H2,2H3
InChIKeyCHXRHQGNZORSDW-UHFFFAOYSA-N
XLogP2.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine
CID 106224910
N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine
CID 106227080
4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 103948850
N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine
CID 106229407
N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229685
N-[(2-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234203
4-fluoro-2-[[1-(3-fluorophenyl)ethylamino]methyl]phenol
CID 103947979
4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol
CID 114176827
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]pent-1-yn-3-amine
CID 106225214
N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine
CID 114416580
N-ethyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 103275902
5-fluoro-N-hex-1-yn-3-yl-2-hydroxybenzamide
CID 103529109

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol?
The IUPAC name of 4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol (CID 106225386) is 4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol?
The canonical SMILES for 4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol is C#CC(CC)NCc1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol?
The InChIKey is CHXRHQGNZORSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-3-11(4-2)14-8-9-7-10(13)5-6-12(9)15/h1,5-7,11,14-15H,4,8H2,2H3.
What are the key properties of 4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol?
4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol has a molecular weight of 207.25 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol is sourced from PubChem (CID 106225386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).