N-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine

C14H14F4N2S — CID 106783983

IUPACN-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cnc(C(F)(F)F)s2)c(F)c1
InChIInChI=1S/C14H14F4N2S/c1-2-5-19-7-9-3-4-10(11(15)6-9)12-8-20-13(21-12)14(16,17)18/h3-4,6,8,19H,2,5,7H2,1H3
InChIKeyJAHMJERJLACRGE-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.47
Rot. Bonds5

About N-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine

N-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine (PubChem CID 106783983) has the molecular formula C14H14F4N2S and a molecular weight of 318.34 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine
PubChem CID106783983
Molecular FormulaC14H14F4N2S
Molecular Weight318.34 g/mol
Exact Mass318.08
IUPAC NameN-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cnc(C(F)(F)F)s2)c(F)c1
InChIInChI=1S/C14H14F4N2S/c1-2-5-19-7-9-3-4-10(11(15)6-9)12-8-20-13(21-12)14(16,17)18/h3-4,6,8,19H,2,5,7H2,1H3
InChIKeyJAHMJERJLACRGE-UHFFFAOYSA-N
XLogP4.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]furan-2-yl]methyl]propan-1-amine
CID 106888389
N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine
CID 81447253
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81446655
N-propyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-amine
CID 106784387
N-[[4-(1-ethylpyrazol-4-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 81448151
N-[[3-fluoro-4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447730
N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
CID 81447351
N-[[4-(2-ethoxyphenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81432612
N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine
CID 114689873
N-[[3-fluoro-4-(3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447432
CID 171637673
CID 171637673
1-[4-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]-N-methylmethanamine
CID 106784013

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine (CID 106783983) is N-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(-c2cnc(C(F)(F)F)s2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine?
The InChIKey is JAHMJERJLACRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N2S/c1-2-5-19-7-9-3-4-10(11(15)6-9)12-8-20-13(21-12)14(16,17)18/h3-4,6,8,19H,2,5,7H2,1H3.
What are the key properties of N-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine?
N-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine has a molecular weight of 318.34 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106783983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).