N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine

C16H20ClFN2S — CID 114488399

IUPACN-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1nc(C(C)(C)C)cs1)c1cccc(Cl)c1F
InChIInChI=1S/C16H20ClFN2S/c1-5-19-14(10-7-6-8-11(17)13(10)18)15-20-12(9-21-15)16(2,3)4/h6-9,14,19H,5H2,1-4H3
InChIKeyHCNFYCJVIDETMV-UHFFFAOYSA-N
MW326.87 g/mol
LogP4.93
Rot. Bonds4

About N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine

N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine (PubChem CID 114488399) has the molecular formula C16H20ClFN2S and a molecular weight of 326.87 g/mol. Its IUPAC name is N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
PubChem CID114488399
Molecular FormulaC16H20ClFN2S
Molecular Weight326.87 g/mol
Exact Mass326.10
IUPAC NameN-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1nc(C(C)(C)C)cs1)c1cccc(Cl)c1F
InChIInChI=1S/C16H20ClFN2S/c1-5-19-14(10-7-6-8-11(17)13(10)18)15-20-12(9-21-15)16(2,3)4/h6-9,14,19H,5H2,1-4H3
InChIKeyHCNFYCJVIDETMV-UHFFFAOYSA-N
XLogP4.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2,3-dichlorophenyl)-N-methylmethanamine
CID 61332341
N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3,5-difluorophenyl)methyl]ethanamine
CID 106531768
N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 61331627
N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 61331630
N-[(3-chloro-2-fluorophenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 64712464
N-[(3-chloro-2-fluorophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 64714724
N-[(2-chloro-6-fluorophenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 61331379
(1S)-1-(3-chloro-2-fluorophenyl)-N-ethylethanamine
CID 126988283
N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
CID 81267229
N-[(3-chloro-2-fluorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine
CID 106878168
N-[(3-chloro-2-fluorophenyl)-pyrazin-2-ylmethyl]ethanamine
CID 64713471
N-[(3-chloro-2-fluorophenyl)-(5-ethylfuran-2-yl)methyl]ethanamine
CID 81265394

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine (CID 114488399) is N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine is CCNC(c1nc(C(C)(C)C)cs1)c1cccc(Cl)c1F.
What is the InChIKey of N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine?
The InChIKey is HCNFYCJVIDETMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2S/c1-5-19-14(10-7-6-8-11(17)13(10)18)15-20-12(9-21-15)16(2,3)4/h6-9,14,19H,5H2,1-4H3.
What are the key properties of N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine?
N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine has a molecular weight of 326.87 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-chloro-2-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 114488399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).