N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine

C16H22F3NS — CID 80626465

IUPACN-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(F)(F)F)cc1)C1CCCCS1
InChIInChI=1S/C16H22F3NS/c1-2-10-20-15(14-5-3-4-11-21-14)12-6-8-13(9-7-12)16(17,18)19/h6-9,14-15,20H,2-5,10-11H2,1H3
InChIKeyUAMBWPXCIVOKCV-UHFFFAOYSA-N
MW317.42 g/mol
LogP5.03
Rot. Bonds5

About N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine

N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 80626465) has the molecular formula C16H22F3NS and a molecular weight of 317.42 g/mol. Its IUPAC name is N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID80626465
Molecular FormulaC16H22F3NS
Molecular Weight317.42 g/mol
Exact Mass317.14
IUPAC NameN-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(F)(F)F)cc1)C1CCCCS1
InChIInChI=1S/C16H22F3NS/c1-2-10-20-15(14-5-3-4-11-21-14)12-6-8-13(9-7-12)16(17,18)19/h6-9,14-15,20H,2-5,10-11H2,1H3
InChIKeyUAMBWPXCIVOKCV-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.42
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626646
N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80626863
N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 80626433
N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627828
N-[oxolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65328590
N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
CID 79961294
N-[furan-3-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627639
N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine
CID 104542771
N-[(3,5-dimethylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626640
N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626413
N-[(3-fluoro-5-methylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627878
N-[thiolan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106783552

Frequently Asked Questions

What is the IUPAC name of N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 80626465) is N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine is CCCNC(c1ccc(C(F)(F)F)cc1)C1CCCCS1.
What is the InChIKey of N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is UAMBWPXCIVOKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NS/c1-2-10-20-15(14-5-3-4-11-21-14)12-6-8-13(9-7-12)16(17,18)19/h6-9,14-15,20H,2-5,10-11H2,1H3.
What are the key properties of N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 317.42 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 80626465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).