N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine

C17H19ClFNS — CID 114859726

IUPACN-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C17H19ClFNS/c1-12(2)20-10-13-3-7-16(8-4-13)21-11-14-5-6-15(18)9-17(14)19/h3-9,12,20H,10-11H2,1-2H3
InChIKeyNBXCDWXUSUGRSQ-UHFFFAOYSA-N
MW323.86 g/mol
LogP5.27
Rot. Bonds6

About N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine

N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 114859726) has the molecular formula C17H19ClFNS and a molecular weight of 323.86 g/mol. Its IUPAC name is N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
PubChem CID114859726
Molecular FormulaC17H19ClFNS
Molecular Weight323.86 g/mol
Exact Mass323.09
IUPAC NameN-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C17H19ClFNS/c1-12(2)20-10-13-3-7-16(8-4-13)21-11-14-5-6-15(18)9-17(14)19/h3-9,12,20H,10-11H2,1-2H3
InChIKeyNBXCDWXUSUGRSQ-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.86
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114859715
4-chloro-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91656407
4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 91657414
1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103050220
N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 102861663
N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine
CID 114864276
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628
N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]propan-2-amine
CID 63424149
N-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine
CID 63428074
2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol
CID 114864407
3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine
CID 54172269

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine (CID 114859726) is N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(SCc2ccc(Cl)cc2F)cc1.
What is the InChIKey of N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is NBXCDWXUSUGRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNS/c1-12(2)20-10-13-3-7-16(8-4-13)21-11-14-5-6-15(18)9-17(14)19/h3-9,12,20H,10-11H2,1-2H3.
What are the key properties of N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 323.86 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114859726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).