tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate

C18H29FN2O2 — CID 107240747

IUPACtert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate
SMILESCC(C)CCC(C)Nc1cc(F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29FN2O2/c1-12(2)7-8-13(3)20-16-11-14(19)9-10-15(16)21-17(22)23-18(4,5)6/h9-13,20H,7-8H2,1-6H3,(H,21,22)
InChIKeyUNYYTQGIRJHNDR-UHFFFAOYSA-N
MW324.44 g/mol
LogP5.41
Rot. Bonds6

About tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate

tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate (PubChem CID 107240747) has the molecular formula C18H29FN2O2 and a molecular weight of 324.44 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate
PubChem CID107240747
Molecular FormulaC18H29FN2O2
Molecular Weight324.44 g/mol
Exact Mass324.22
IUPAC Nametert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate
SMILESCC(C)CCC(C)Nc1cc(F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29FN2O2/c1-12(2)7-8-13(3)20-16-11-14(19)9-10-15(16)21-17(22)23-18(4,5)6/h9-13,20H,7-8H2,1-6H3,(H,21,22)
InChIKeyUNYYTQGIRJHNDR-UHFFFAOYSA-N
XLogP5.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.44
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[2-(4-fluoro-2-methylanilino)propyl]carbamate
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tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate
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methyl 4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388774
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
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tert-butyl N-[4-methoxy-2-(3-methylbutylamino)phenyl]carbamate
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tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
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tert-butyl N-[2-(2-ethoxy-4-fluoroanilino)propyl]carbamate
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tert-butyl N-[4-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]carbamate
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tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate
CID 107240795

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate (CID 107240747) is tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate is CC(C)CCC(C)Nc1cc(F)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate?
The InChIKey is UNYYTQGIRJHNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2O2/c1-12(2)7-8-13(3)20-16-11-14(19)9-10-15(16)21-17(22)23-18(4,5)6/h9-13,20H,7-8H2,1-6H3,(H,21,22).
What are the key properties of tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate?
tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate has a molecular weight of 324.44 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate is sourced from PubChem (CID 107240747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).