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

C14H16BrFN2S — CID 63120640

IUPAC2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
SMILESCC(C)(C)c1ncc(CNc2ccc(F)cc2Br)s1
InChIInChI=1S/C14H16BrFN2S/c1-14(2,3)13-18-8-10(19-13)7-17-12-5-4-9(16)6-11(12)15/h4-6,8,17H,7H2,1-3H3
InChIKeyMQVDSMXCVLOPNB-UHFFFAOYSA-N
MW343.27 g/mol
LogP4.95
Rot. Bonds3

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

2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline (PubChem CID 63120640) has the molecular formula C14H16BrFN2S and a molecular weight of 343.27 g/mol. Its IUPAC name is 2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
PubChem CID63120640
Molecular FormulaC14H16BrFN2S
Molecular Weight343.27 g/mol
Exact Mass342.02
IUPAC Name2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
SMILESCC(C)(C)c1ncc(CNc2ccc(F)cc2Br)s1
InChIInChI=1S/C14H16BrFN2S/c1-14(2,3)13-18-8-10(19-13)7-17-12-5-4-9(16)6-11(12)15/h4-6,8,17H,7H2,1-3H3
InChIKeyMQVDSMXCVLOPNB-UHFFFAOYSA-N
XLogP4.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-chloro-4-fluoroaniline
CID 63120671
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-fluoroaniline
CID 28938849
4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
CID 63120657
4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
CID 107571706
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-methylaniline
CID 55177353
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethoxyaniline
CID 63120786
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethoxy-4-methylaniline
CID 63120648
3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 82863669
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-6-fluoropyridin-2-amine
CID 116812815
1-(5-bromothiophen-2-yl)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]methanamine
CID 55138618
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline?
The IUPAC name of 2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline (CID 63120640) is 2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline is CC(C)(C)c1ncc(CNc2ccc(F)cc2Br)s1.
What is the InChIKey of 2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline?
The InChIKey is MQVDSMXCVLOPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2S/c1-14(2,3)13-18-8-10(19-13)7-17-12-5-4-9(16)6-11(12)15/h4-6,8,17H,7H2,1-3H3.
What are the key properties of 2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline?
2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline has a molecular weight of 343.27 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 63120640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).