N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine

C16H16ClF2NS — CID 114864276

IUPACN-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C16H16ClF2NS/c1-10(2)20-9-11-7-12(17)3-6-16(11)21-13-4-5-14(18)15(19)8-13/h3-8,10,20H,9H2,1-2H3
InChIKeyISTLUUISBOASIB-UHFFFAOYSA-N
MW327.83 g/mol
LogP5.27
Rot. Bonds5

About N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine

N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine (PubChem CID 114864276) has the molecular formula C16H16ClF2NS and a molecular weight of 327.83 g/mol. Its IUPAC name is N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine
PubChem CID114864276
Molecular FormulaC16H16ClF2NS
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC NameN-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C16H16ClF2NS/c1-10(2)20-9-11-7-12(17)3-6-16(11)21-13-4-5-14(18)15(19)8-13/h3-8,10,20H,9H2,1-2H3
InChIKeyISTLUUISBOASIB-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.83
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 114864751
N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 114865103
N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63806775
N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 167531090
N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine
CID 66160299
N-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]propan-2-amine
CID 54939567
N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 114859726
2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylpropan-1-amine
CID 62576763
tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 114865294
4-chloro-2-(3,4-difluorophenyl)sulfanylaniline
CID 113315968
N-[2-(5-chloro-2-fluorophenyl)ethyl]propan-2-amine
CID 82471422
N-[[5-chloro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine
CID 107169862

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine (CID 114864276) is N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine is CC(C)NCc1cc(Cl)ccc1Sc1ccc(F)c(F)c1.
What is the InChIKey of N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine?
The InChIKey is ISTLUUISBOASIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NS/c1-10(2)20-9-11-7-12(17)3-6-16(11)21-13-4-5-14(18)15(19)8-13/h3-8,10,20H,9H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine?
N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine has a molecular weight of 327.83 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 114864276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).