tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate

C17H21FN2O2S — CID 107241037

IUPACtert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
SMILESCc1ccc(CNc2cc(NC(=O)OC(C)(C)C)ccc2F)s1
InChIInChI=1S/C17H21FN2O2S/c1-11-5-7-13(23-11)10-19-15-9-12(6-8-14(15)18)20-16(21)22-17(2,3)4/h5-9,19H,10H2,1-4H3,(H,20,21)
InChIKeyVXKHWCDHSPZCFA-UHFFFAOYSA-N
MW336.43 g/mol
LogP5.15
Rot. Bonds4

About tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate

tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate (PubChem CID 107241037) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
PubChem CID107241037
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Nametert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
SMILESCc1ccc(CNc2cc(NC(=O)OC(C)(C)C)ccc2F)s1
InChIInChI=1S/C17H21FN2O2S/c1-11-5-7-13(23-11)10-19-15-9-12(6-8-14(15)18)20-16(21)22-17(2,3)4/h5-9,19H,10H2,1-4H3,(H,20,21)
InChIKeyVXKHWCDHSPZCFA-UHFFFAOYSA-N
XLogP5.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 107240037
tert-butyl N-[4-fluoro-3-(thiophen-2-ylmethylamino)phenyl]carbamate
CID 107241001
tert-butyl N-[4-fluoro-3-[(3-methylfuran-2-yl)methylamino]phenyl]carbamate
CID 107241015
tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate
CID 107240932
4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
CID 43728031
tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate
CID 107241046
tert-butyl N-[4-fluoro-3-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240915
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007
ethyl N-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 43703806
tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate
CID 107442927
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate (CID 107241037) is tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate is Cc1ccc(CNc2cc(NC(=O)OC(C)(C)C)ccc2F)s1.
What is the InChIKey of tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate?
The InChIKey is VXKHWCDHSPZCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-11-5-7-13(23-11)10-19-15-9-12(6-8-14(15)18)20-16(21)22-17(2,3)4/h5-9,19H,10H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate?
tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate has a molecular weight of 336.43 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate is sourced from PubChem (CID 107241037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).