tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate

C17H22FNO2 — CID 166437697

IUPACtert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate
SMILESCCCCC#Cc1cc(F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO2/c1-5-6-7-8-9-13-12-14(18)10-11-15(13)19-16(20)21-17(2,3)4/h10-12H,5-7H2,1-4H3,(H,19,20)
InChIKeyQABMMSIFJBTRHN-UHFFFAOYSA-N
MW291.37 g/mol
LogP4.71
Rot. Bonds3

About tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate

tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate (PubChem CID 166437697) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate
PubChem CID166437697
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Nametert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate
SMILESCCCCC#Cc1cc(F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO2/c1-5-6-7-8-9-13-12-14(18)10-11-15(13)19-16(20)21-17(2,3)4/h10-12H,5-7H2,1-4H3,(H,19,20)
InChIKeyQABMMSIFJBTRHN-UHFFFAOYSA-N
XLogP4.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate
CID 60814781
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide
CID 60814903
1-ethyl-3-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylurea
CID 79162478
tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate
CID 107240747
2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 54922634
1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
CID 54922681
4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid
CID 142655088
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
tert-butyl N-(4-butoxy-2-methylphenyl)carbamate
CID 140675962
N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine
CID 138968020

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate?
The IUPAC name of tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate (CID 166437697) is tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate is CCCCC#Cc1cc(F)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate?
The InChIKey is QABMMSIFJBTRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-5-6-7-8-9-13-12-14(18)10-11-15(13)19-16(20)21-17(2,3)4/h10-12H,5-7H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate?
tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate has a molecular weight of 291.37 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate is sourced from PubChem (CID 166437697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).