N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline

C14H16ClFN2S — CID 55139409

IUPACN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline
SMILESCC(C)(C)c1ncc(CNc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C14H16ClFN2S/c1-14(2,3)13-18-8-10(19-13)7-17-9-4-5-12(16)11(15)6-9/h4-6,8,17H,7H2,1-3H3
InChIKeyQOFVIXGQHQWQSN-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.85
Rot. Bonds3

About N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline

N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline (PubChem CID 55139409) has the molecular formula C14H16ClFN2S and a molecular weight of 298.81 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline
PubChem CID55139409
Molecular FormulaC14H16ClFN2S
Molecular Weight298.81 g/mol
Exact Mass298.07
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline
SMILESCC(C)(C)c1ncc(CNc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C14H16ClFN2S/c1-14(2,3)13-18-8-10(19-13)7-17-9-4-5-12(16)11(15)6-9/h4-6,8,17H,7H2,1-3H3
InChIKeyQOFVIXGQHQWQSN-UHFFFAOYSA-N
XLogP4.85
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline (CID 55139409) is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline is CC(C)(C)c1ncc(CNc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline?
The InChIKey is QOFVIXGQHQWQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2S/c1-14(2,3)13-18-8-10(19-13)7-17-9-4-5-12(16)11(15)6-9/h4-6,8,17H,7H2,1-3H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline?
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline has a molecular weight of 298.81 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-chloro-4-fluoroaniline is sourced from PubChem (CID 55139409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).