2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride

C16H22ClFN2O — CID 176897124

IUPAC2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride
SMILESCC(C)(C)NC(=O)c1ccccc1/C=C\C(=C\F)CN.Cl
InChIInChI=1S/C16H21FN2O.ClH/c1-16(2,3)19-15(20)14-7-5-4-6-13(14)9-8-12(10-17)11-18;/h4-10H,11,18H2,1-3H3,(H,19,20);1H/b9-8-,12-10-;
InChIKeyTYLVJTOBEGCKMF-CRMHVJBPSA-N
MW312.82 g/mol
LogP3.46
Rot. Bonds4

About 2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride

2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride (PubChem CID 176897124) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride
PubChem CID176897124
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride
SMILESCC(C)(C)NC(=O)c1ccccc1/C=C\C(=C\F)CN.Cl
InChIInChI=1S/C16H21FN2O.ClH/c1-16(2,3)19-15(20)14-7-5-4-6-13(14)9-8-12(10-17)11-18;/h4-10H,11,18H2,1-3H3,(H,19,20);1H/b9-8-,12-10-;
InChIKeyTYLVJTOBEGCKMF-CRMHVJBPSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride
CID 142524350
3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 77073031
N-tert-butyl-2-hydroxybenzamide
CID 139189948
2-(4-aminobutanoylamino)-N-tert-butylbenzamide
CID 119280575
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
2-(bromomethyl)-N-tert-butylbenzamide
CID 82110404
1-N,2-N,3-N-tritert-butylbenzene-1,2,3-tricarboxamide
CID 141065547
methyl 2-(tert-butylcarbamoyl)benzoate
CID 108785469
N-tert-butyl-2-[2-(2,2-diphenylethenyl)phenyl]benzamide
CID 175507530
N-tert-butyl-2-(3-phenylprop-2-enoylamino)benzamide
CID 5153514
N-tert-butyl-2-methylsulfanylbenzamide
CID 967733
N-tert-butyl-2,3-dichlorobenzamide
CID 60643074

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride?
The IUPAC name of 2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride (CID 176897124) is 2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride.
What is the SMILES notation for 2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride?
The canonical SMILES for 2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride is CC(C)(C)NC(=O)c1ccccc1/C=C\C(=C\F)CN.Cl.
What is the InChIKey of 2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride?
The InChIKey is TYLVJTOBEGCKMF-CRMHVJBPSA-N. The full InChI is InChI=1S/C16H21FN2O.ClH/c1-16(2,3)19-15(20)14-7-5-4-6-13(14)9-8-12(10-17)11-18;/h4-10H,11,18H2,1-3H3,(H,19,20);1H/b9-8-,12-10-;.
What are the key properties of 2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride?
2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride has a molecular weight of 312.82 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3Z)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride is sourced from PubChem (CID 176897124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).