tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate

C18H29FN2O2 — CID 107241007

IUPACtert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
SMILESCCCCCCCNc1cc(NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C18H29FN2O2/c1-5-6-7-8-9-12-20-16-13-14(10-11-15(16)19)21-17(22)23-18(2,3)4/h10-11,13,20H,5-9,12H2,1-4H3,(H,21,22)
InChIKeyBUAUDPQJEUHBSB-UHFFFAOYSA-N
MW324.44 g/mol
LogP5.55
Rot. Bonds8

About tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate

tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate (PubChem CID 107241007) has the molecular formula C18H29FN2O2 and a molecular weight of 324.44 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
PubChem CID107241007
Molecular FormulaC18H29FN2O2
Molecular Weight324.44 g/mol
Exact Mass324.22
IUPAC Nametert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
SMILESCCCCCCCNc1cc(NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C18H29FN2O2/c1-5-6-7-8-9-12-20-16-13-14(10-11-15(16)19)21-17(22)23-18(2,3)4/h10-11,13,20H,5-9,12H2,1-4H3,(H,21,22)
InChIKeyBUAUDPQJEUHBSB-UHFFFAOYSA-N
XLogP5.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.44
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
CID 107239632
methyl N-[5-(butylamino)-2-fluorophenyl]carbamate
CID 71922689
tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate
CID 107240932
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate
CID 78865639
tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
CID 168521828
tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate
CID 107442927
tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 107241037
tert-butyl N-[4-fluoro-3-(thiophen-2-ylmethylamino)phenyl]carbamate
CID 107241001
tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate
CID 137353546

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate (CID 107241007) is tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate is CCCCCCCNc1cc(NC(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate?
The InChIKey is BUAUDPQJEUHBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2O2/c1-5-6-7-8-9-12-20-16-13-14(10-11-15(16)19)21-17(22)23-18(2,3)4/h10-11,13,20H,5-9,12H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate?
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate has a molecular weight of 324.44 g/mol, XLogP of 5.55, 8 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-3-(heptylamino)phenyl]carbamate is sourced from PubChem (CID 107241007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).