N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine

C10H9ClFN — CID 102615324

IUPACN-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cc(F)ccc1Cl
InChIInChI=1S/C10H9ClFN/c1-2-5-13-7-8-6-9(12)3-4-10(8)11/h1,3-4,6,13H,5,7H2
InChIKeyYFYHQKRYSQWBGA-UHFFFAOYSA-N
MW197.64 g/mol
LogP2.20
Rot. Bonds3

About N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine

N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine (PubChem CID 102615324) has the molecular formula C10H9ClFN and a molecular weight of 197.64 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine
PubChem CID102615324
Molecular FormulaC10H9ClFN
Molecular Weight197.64 g/mol
Exact Mass197.04
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cc(F)ccc1Cl
InChIInChI=1S/C10H9ClFN/c1-2-5-13-7-8-6-9(12)3-4-10(8)11/h1,3-4,6,13H,5,7H2
InChIKeyYFYHQKRYSQWBGA-UHFFFAOYSA-N
XLogP2.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.64
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 102620150
N-[(2-chloro-5-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 102615547
N-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 102615967
N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine
CID 115695732
2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 102620250
1-[(2-chloro-5-fluorophenyl)methylamino]butan-2-ol
CID 102615984
N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 102615662
N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 102616001
N-[(2-chloro-5-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461305
2-[(2-chloro-5-fluorophenyl)methylamino]acetic acid
CID 102616791
1-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 102615902
N-[(2-chloro-5-fluorophenyl)methyl]-2-methylsulfonylethanamine
CID 102615517

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine (CID 102615324) is N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine is C#CCNCc1cc(F)ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine?
The InChIKey is YFYHQKRYSQWBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN/c1-2-5-13-7-8-6-9(12)3-4-10(8)11/h1,3-4,6,13H,5,7H2.
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine?
N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine has a molecular weight of 197.64 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 102615324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).