N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine

C13H16F3NS — CID 60699978

IUPACN-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine
SMILESFC(F)(F)c1ccc(CNC2CCSCC2)cc1
InChIInChI=1S/C13H16F3NS/c14-13(15,16)11-3-1-10(2-4-11)9-17-12-5-7-18-8-6-12/h1-4,12,17H,5-9H2
InChIKeyQWPSIFDSGJRREC-UHFFFAOYSA-N
MW275.34 g/mol
LogP3.69
Rot. Bonds3

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

N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine (PubChem CID 60699978) has the molecular formula C13H16F3NS and a molecular weight of 275.34 g/mol. Its IUPAC name is N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine.

Molecular Properties

Compound NameN-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine
PubChem CID60699978
Molecular FormulaC13H16F3NS
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC NameN-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine
SMILESFC(F)(F)c1ccc(CNC2CCSCC2)cc1
InChIInChI=1S/C13H16F3NS/c14-13(15,16)11-3-1-10(2-4-11)9-17-12-5-7-18-8-6-12/h1-4,12,17H,5-9H2
InChIKeyQWPSIFDSGJRREC-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanamine
CID 4264836
N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine
CID 62880283
N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 79740953
3-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1,3-diamine
CID 79461380
N-methyl-4-[(thian-4-ylamino)methyl]benzamide
CID 43329353
N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine
CID 62048945
1-prop-2-ynyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 62881993
N-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclopropanamine
CID 62114541
N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine
CID 115615614
N-[4-(trifluoromethyl)phenyl]thiolan-3-amine
CID 43192848
[4-[(thiolan-3-ylamino)methyl]phenyl]methanol
CID 103062820
N-(furan-3-ylmethyl)thian-4-amine
CID 115585258

Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine?
The IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine (CID 60699978) is N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine.
What is the SMILES notation for N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine?
The canonical SMILES for N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine is FC(F)(F)c1ccc(CNC2CCSCC2)cc1.
What is the InChIKey of N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine?
The InChIKey is QWPSIFDSGJRREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS/c14-13(15,16)11-3-1-10(2-4-11)9-17-12-5-7-18-8-6-12/h1-4,12,17H,5-9H2.
What are the key properties of N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine?
N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine has a molecular weight of 275.34 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine is sourced from PubChem (CID 60699978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).