N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine

C17H22FN — CID 138968020

IUPACN-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine
SMILESCCCCC#Cc1ccc(F)cc1/C=N/C(C)(C)C
InChIInChI=1S/C17H22FN/c1-5-6-7-8-9-14-10-11-16(18)12-15(14)13-19-17(2,3)4/h10-13H,5-7H2,1-4H3/b19-13+
InChIKeyDHOSRHJXALGQHF-CPNJWEJPSA-N
MW259.37 g/mol
LogP4.58
Rot. Bonds3

About N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine

N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine (PubChem CID 138968020) has the molecular formula C17H22FN and a molecular weight of 259.37 g/mol. Its IUPAC name is N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine.

Molecular Properties

Compound NameN-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine
PubChem CID138968020
Molecular FormulaC17H22FN
Molecular Weight259.37 g/mol
Exact Mass259.17
IUPAC NameN-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine
SMILESCCCCC#Cc1ccc(F)cc1/C=N/C(C)(C)C
InChIInChI=1S/C17H22FN/c1-5-6-7-8-9-14-10-11-16(18)12-15(14)13-19-17(2,3)4/h10-13H,5-7H2,1-4H3/b19-13+
InChIKeyDHOSRHJXALGQHF-CPNJWEJPSA-N
XLogP4.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine
CID 56641734
5-fluoro-2-hept-1-ynylbenzaldehyde
CID 42644255
tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate
CID 166437697
4-fluoro-1-methoxy-2-oct-1-ynylbenzene
CID 146003413
4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid
CID 142655088
methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate
CID 102342307
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
N-benzyl-1-(2-hex-1-ynylphenyl)methanimine
CID 86018435
1-fluoro-4-(4-hex-1-ynylphenyl)benzene
CID 19386407
1-bromo-2,3-difluoro-4-hept-1-ynylbenzene
CID 155368137
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
1,2-bis(oct-1-ynyl)benzene
CID 11087701

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine?
The IUPAC name of N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine (CID 138968020) is N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine.
What is the SMILES notation for N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine?
The canonical SMILES for N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine is CCCCC#Cc1ccc(F)cc1/C=N/C(C)(C)C.
What is the InChIKey of N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine?
The InChIKey is DHOSRHJXALGQHF-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H22FN/c1-5-6-7-8-9-14-10-11-16(18)12-15(14)13-19-17(2,3)4/h10-13H,5-7H2,1-4H3/b19-13+.
What are the key properties of N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine?
N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine has a molecular weight of 259.37 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine is sourced from PubChem (CID 138968020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).