N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine

C13H17F2NS — CID 104773477

IUPACN-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine
SMILESFC(F)c1ccc(CNC2CCCSC2)cc1
InChIInChI=1S/C13H17F2NS/c14-13(15)11-5-3-10(4-6-11)8-16-12-2-1-7-17-9-12/h3-6,12-13,16H,1-2,7-9H2
InChIKeyABUYKVJXFWCZDZ-UHFFFAOYSA-N
MW257.35 g/mol
LogP3.61
Rot. Bonds4

About N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine

N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine (PubChem CID 104773477) has the molecular formula C13H17F2NS and a molecular weight of 257.35 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine
PubChem CID104773477
Molecular FormulaC13H17F2NS
Molecular Weight257.35 g/mol
Exact Mass257.10
IUPAC NameN-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine
SMILESFC(F)c1ccc(CNC2CCCSC2)cc1
InChIInChI=1S/C13H17F2NS/c14-13(15)11-5-3-10(4-6-11)8-16-12-2-1-7-17-9-12/h3-6,12-13,16H,1-2,7-9H2
InChIKeyABUYKVJXFWCZDZ-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine
CID 62880283
N-[(4-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676008
N-(2,3-dihydro-1H-inden-5-ylmethyl)thian-3-amine
CID 113250129
N-[[4-(difluoromethyl)phenyl]methyl]oxan-3-amine
CID 113328356
4-[(thian-3-ylamino)methyl]benzene-1,2-diol
CID 115869231
N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine
CID 115676145
[4-[(thiolan-3-ylamino)methyl]phenyl]methanol
CID 103062820
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine
CID 107342517
2-[(thian-3-ylamino)methyl]phenol
CID 115676061
N-[(4-phenylphenyl)methyl]thiolan-3-amine
CID 103701499
N-[(6-fluoro-3-pyridinyl)methyl]thiolan-3-amine
CID 131110697
N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
CID 115676100

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine?
The IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine (CID 104773477) is N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine.
What is the SMILES notation for N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine?
The canonical SMILES for N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine is FC(F)c1ccc(CNC2CCCSC2)cc1.
What is the InChIKey of N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine?
The InChIKey is ABUYKVJXFWCZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NS/c14-13(15)11-5-3-10(4-6-11)8-16-12-2-1-7-17-9-12/h3-6,12-13,16H,1-2,7-9H2.
What are the key properties of N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine?
N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine has a molecular weight of 257.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine is sourced from PubChem (CID 104773477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).