N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine

C12H17ClFNS — CID 115762453

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1cc(Cl)ccc1F
InChIInChI=1S/C12H17ClFNS/c1-16-7-3-2-6-15-9-10-8-11(13)4-5-12(10)14/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyQMMCASFTMBCZNF-UHFFFAOYSA-N
MW261.79 g/mol
LogP3.71
Rot. Bonds7

About N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine

N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115762453) has the molecular formula C12H17ClFNS and a molecular weight of 261.79 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID115762453
Molecular FormulaC12H17ClFNS
Molecular Weight261.79 g/mol
Exact Mass261.08
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1cc(Cl)ccc1F
InChIInChI=1S/C12H17ClFNS/c1-16-7-3-2-6-15-9-10-8-11(13)4-5-12(10)14/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyQMMCASFTMBCZNF-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923290
4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid
CID 107453302
4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113487487
4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690
N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine
CID 113487350
N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923213
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 112652069
4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol
CID 103948804
N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124984
N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923249
N-[(4-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63980598
N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204907

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine (CID 115762453) is N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine is CSCCCCNCc1cc(Cl)ccc1F.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is QMMCASFTMBCZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNS/c1-16-7-3-2-6-15-9-10-8-11(13)4-5-12(10)14/h4-5,8,15H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 261.79 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115762453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).