tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate

C16H24ClFN2O2 — CID 103761939

IUPACtert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate
SMILESCC(CCNCc1cccc(Cl)c1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24ClFN2O2/c1-11(20-15(21)22-16(2,3)4)8-9-19-10-12-6-5-7-13(17)14(12)18/h5-7,11,19H,8-10H2,1-4H3,(H,20,21)
InChIKeyZWXZBLWVDIDKNT-UHFFFAOYSA-N
MW330.83 g/mol
LogP3.87
Rot. Bonds6

About tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate

tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate (PubChem CID 103761939) has the molecular formula C16H24ClFN2O2 and a molecular weight of 330.83 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate
PubChem CID103761939
Molecular FormulaC16H24ClFN2O2
Molecular Weight330.83 g/mol
Exact Mass330.15
IUPAC Nametert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate
SMILESCC(CCNCc1cccc(Cl)c1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24ClFN2O2/c1-11(20-15(21)22-16(2,3)4)8-9-19-10-12-6-5-7-13(17)14(12)18/h5-7,11,19H,8-10H2,1-4H3,(H,20,21)
InChIKeyZWXZBLWVDIDKNT-UHFFFAOYSA-N
XLogP3.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.83
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103761977
tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate
CID 107246957
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809694
tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate
CID 107247056
4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876397
tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872031
tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809695
tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate
CID 165494137
tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate
CID 82806413
tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate
CID 84731009
tert-butyl N-[4-[(2-ethylpyrazol-3-yl)methylamino]butan-2-yl]carbamate
CID 103845011

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate (CID 103761939) is tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate is CC(CCNCc1cccc(Cl)c1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate?
The InChIKey is ZWXZBLWVDIDKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2O2/c1-11(20-15(21)22-16(2,3)4)8-9-19-10-12-6-5-7-13(17)14(12)18/h5-7,11,19H,8-10H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate?
tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate has a molecular weight of 330.83 g/mol, XLogP of 3.87, 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-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 103761939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).