N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine

C14H21F3N2OS — CID 103150649

IUPACN-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CCOCC(F)(F)F)nc1C1CC1
InChIInChI=1S/C14H21F3N2OS/c1-2-6-18-8-11-13(10-3-4-10)19-12(21-11)5-7-20-9-14(15,16)17/h10,18H,2-9H2,1H3
InChIKeyANPMPWHOLXDFNS-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.64
Rot. Bonds9

About N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 103150649) has the molecular formula C14H21F3N2OS and a molecular weight of 322.40 g/mol. Its IUPAC name is N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID103150649
Molecular FormulaC14H21F3N2OS
Molecular Weight322.40 g/mol
Exact Mass322.13
IUPAC NameN-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CCOCC(F)(F)F)nc1C1CC1
InChIInChI=1S/C14H21F3N2OS/c1-2-6-18-8-11-13(10-3-4-10)19-12(21-11)5-7-20-9-14(15,16)17/h10,18H,2-9H2,1H3
InChIKeyANPMPWHOLXDFNS-UHFFFAOYSA-N
XLogP3.64
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82436808
N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 103150625
N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 103213374
1-[4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 103150646
N-[(4-cyclopropyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-methylpropan-1-amine
CID 82436157
1-(4-cyclopropyl-2-propyl-1,3-thiazol-5-yl)-N-methylmethanamine
CID 82436151
N-[[4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 103150652
N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 103150617
N-[[4-cyclopropyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82437800
N-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 103476490
N-[[4-cyclopropyl-2-(propoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 114368103
N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82436687

Frequently Asked Questions

What is the IUPAC name of N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 103150649) is N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(CCOCC(F)(F)F)nc1C1CC1.
What is the InChIKey of N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is ANPMPWHOLXDFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2OS/c1-2-6-18-8-11-13(10-3-4-10)19-12(21-11)5-7-20-9-14(15,16)17/h10,18H,2-9H2,1H3.
What are the key properties of N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 322.40 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 103150649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).