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

C14H16F3N3S — CID 102757560

IUPACN-[[2-methyl-4-(trifluoromethyl)phenyl]-(thiadiazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1csnn1)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C14H16F3N3S/c1-3-6-18-13(12-8-21-20-19-12)11-5-4-10(7-9(11)2)14(15,16)17/h4-5,7-8,13,18H,3,6H2,1-2H3
InChIKeyRQHQAZJVYLRFEL-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.95
Rot. Bonds5

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

N-[[2-methyl-4-(trifluoromethyl)phenyl]-(thiadiazol-4-yl)methyl]propan-1-amine (PubChem CID 102757560) has the molecular formula C14H16F3N3S and a molecular weight of 315.36 g/mol. Its IUPAC name is N-[[2-methyl-4-(trifluoromethyl)phenyl]-(thiadiazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-methyl-4-(trifluoromethyl)phenyl]-(thiadiazol-4-yl)methyl]propan-1-amine
PubChem CID102757560
Molecular FormulaC14H16F3N3S
Molecular Weight315.36 g/mol
Exact Mass315.10
IUPAC NameN-[[2-methyl-4-(trifluoromethyl)phenyl]-(thiadiazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1csnn1)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C14H16F3N3S/c1-3-6-18-13(12-8-21-20-19-12)11-5-4-10(7-9(11)2)14(15,16)17/h4-5,7-8,13,18H,3,6H2,1-2H3
InChIKeyRQHQAZJVYLRFEL-UHFFFAOYSA-N
XLogP3.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-(trifluoromethyl)phenyl]-(thiadiazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[[2-methyl-4-(trifluoromethyl)phenyl]-(thiadiazol-4-yl)methyl]propan-1-amine (CID 102757560) is N-[[2-methyl-4-(trifluoromethyl)phenyl]-(thiadiazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[[2-methyl-4-(trifluoromethyl)phenyl]-(thiadiazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[[2-methyl-4-(trifluoromethyl)phenyl]-(thiadiazol-4-yl)methyl]propan-1-amine is CCCNC(c1csnn1)c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of N-[[2-methyl-4-(trifluoromethyl)phenyl]-(thiadiazol-4-yl)methyl]propan-1-amine?
The InChIKey is RQHQAZJVYLRFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3S/c1-3-6-18-13(12-8-21-20-19-12)11-5-4-10(7-9(11)2)14(15,16)17/h4-5,7-8,13,18H,3,6H2,1-2H3.
What are the key properties of N-[[2-methyl-4-(trifluoromethyl)phenyl]-(thiadiazol-4-yl)methyl]propan-1-amine?
N-[[2-methyl-4-(trifluoromethyl)phenyl]-(thiadiazol-4-yl)methyl]propan-1-amine has a molecular weight of 315.36 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-(trifluoromethyl)phenyl]-(thiadiazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 102757560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).