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

C12H12ClFN2S — CID 64990503

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
SMILESCC(NCc1ccc(F)c(Cl)c1)c1nccs1
InChIInChI=1S/C12H12ClFN2S/c1-8(12-15-4-5-17-12)16-7-9-2-3-11(14)10(13)6-9/h2-6,8,16H,7H2,1H3
InChIKeyBSSVWTZPGYMHOP-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.79
Rot. Bonds4

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

N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine (PubChem CID 64990503) has the molecular formula C12H12ClFN2S and a molecular weight of 270.76 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
PubChem CID64990503
Molecular FormulaC12H12ClFN2S
Molecular Weight270.76 g/mol
Exact Mass270.04
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
SMILESCC(NCc1ccc(F)c(Cl)c1)c1nccs1
InChIInChI=1S/C12H12ClFN2S/c1-8(12-15-4-5-17-12)16-7-9-2-3-11(14)10(13)6-9/h2-6,8,16H,7H2,1H3
InChIKeyBSSVWTZPGYMHOP-UHFFFAOYSA-N
XLogP3.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 81144527
N-[(3-fluoro-4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63867557
N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 83235908
N-[(3,4-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63599165
N-[(2,4-dichlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63598627
N-[(3,4-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63599693
N-[(3-chloro-4-fluorophenyl)methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine
CID 64829615
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405552
(1R)-N-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-yl)ethanamine
CID 95366218
N-[[2-(aminomethyl)-4-pyridinyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 114326972
N-[(4-tert-butylphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63600035
2-methoxy-5-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 63597926

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine (CID 64990503) is N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine is CC(NCc1ccc(F)c(Cl)c1)c1nccs1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is BSSVWTZPGYMHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2S/c1-8(12-15-4-5-17-12)16-7-9-2-3-11(14)10(13)6-9/h2-6,8,16H,7H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 270.76 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 64990503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).