N-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine

C17H19F2NS — CID 63424924

IUPACN-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C17H19F2NS/c1-2-11-20-12-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21-17(18)19/h3-10,17,20H,2,11-12H2,1H3
InChIKeyUJLCGTPSJWJSAP-UHFFFAOYSA-N
MW307.41 g/mol
LogP5.17
Rot. Bonds7

About N-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine

N-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine (PubChem CID 63424924) has the molecular formula C17H19F2NS and a molecular weight of 307.41 g/mol. Its IUPAC name is N-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine
PubChem CID63424924
Molecular FormulaC17H19F2NS
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC NameN-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C17H19F2NS/c1-2-11-20-12-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21-17(18)19/h3-10,17,20H,2,11-12H2,1H3
InChIKeyUJLCGTPSJWJSAP-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.41
LogP ≤ 55.17
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-[[2-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine
CID 63425013
N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
CID 19069438
N-[[4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806640
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807273
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
1-[3-[4-(difluoromethylsulfanyl)phenyl]-4-methylphenyl]-N-methylmethanamine
CID 105408442
N-[[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63888318
N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine
CID 63805583
N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine
CID 107232944
N-[[4-(3-propylphenyl)phenyl]methyl]propan-1-amine
CID 116545296
N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 113384839

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine (CID 63424924) is N-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(-c2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of N-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine?
The InChIKey is UJLCGTPSJWJSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NS/c1-2-11-20-12-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21-17(18)19/h3-10,17,20H,2,11-12H2,1H3.
What are the key properties of N-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine?
N-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine has a molecular weight of 307.41 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63424924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).