N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine

C12H13ClFNS — CID 115642911

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFNS/c1-2-6-16-7-5-15-9-10-3-4-11(13)12(14)8-10/h1,3-4,8,15H,5-7,9H2
InChIKeyVCXAPBAULYBEDV-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.94
Rot. Bonds6

About N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine

N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 115642911) has the molecular formula C12H13ClFNS and a molecular weight of 257.76 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID115642911
Molecular FormulaC12H13ClFNS
Molecular Weight257.76 g/mol
Exact Mass257.04
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFNS/c1-2-6-16-7-5-15-9-10-3-4-11(13)12(14)8-10/h1,3-4,8,15H,5-7,9H2
InChIKeyVCXAPBAULYBEDV-UHFFFAOYSA-N
XLogP2.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
CID 106426448
methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate
CID 114187833
N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642878
N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
CID 102809707
N-[(4-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63980598
N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923213
N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642880
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-prop-2-ynylsulfanylethanamine
CID 103823533
N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 104755850
N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 114024463
2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 115642883

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 115642911) is N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is VCXAPBAULYBEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNS/c1-2-6-16-7-5-15-9-10-3-4-11(13)12(14)8-10/h1,3-4,8,15H,5-7,9H2.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 257.76 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 115642911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).