3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide

C17H22BrFN2O — CID 119764011

IUPAC3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
SMILESC=CCN(Cc1cc(Br)ccc1F)C(=O)C1CCCC(N)C1
InChIInChI=1S/C17H22BrFN2O/c1-2-8-21(11-13-9-14(18)6-7-16(13)19)17(22)12-4-3-5-15(20)10-12/h2,6-7,9,12,15H,1,3-5,8,10-11,20H2
InChIKeyFPRXXMSSZDGQQN-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.62
Rot. Bonds5

About 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide

3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide (PubChem CID 119764011) has the molecular formula C17H22BrFN2O and a molecular weight of 369.28 g/mol. Its IUPAC name is 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
PubChem CID119764011
Molecular FormulaC17H22BrFN2O
Molecular Weight369.28 g/mol
Exact Mass368.09
IUPAC Name3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
SMILESC=CCN(Cc1cc(Br)ccc1F)C(=O)C1CCCC(N)C1
InChIInChI=1S/C17H22BrFN2O/c1-2-8-21(11-13-9-14(18)6-7-16(13)19)17(22)12-4-3-5-15(20)10-12/h2,6-7,9,12,15H,1,3-5,8,10-11,20H2
InChIKeyFPRXXMSSZDGQQN-UHFFFAOYSA-N
XLogP3.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
CID 120629500
cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124686979
trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124686974
cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcyclopentane-1-carboxamide
CID 124683545
cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
CID 131912242
3-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
CID 119741679
(3-aminocyclohexyl)-(5-bromo-2-fluorophenyl)methanone
CID 116568928
(2S,4S)-N-[(2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide;hydrochloride
CID 120625240
1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea
CID 167820044
2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone
CID 80602139
2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone
CID 65402932
N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide
CID 56552612

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide?
The IUPAC name of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide (CID 119764011) is 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide.
What is the SMILES notation for 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide?
The canonical SMILES for 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide is C=CCN(Cc1cc(Br)ccc1F)C(=O)C1CCCC(N)C1.
What is the InChIKey of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide?
The InChIKey is FPRXXMSSZDGQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O/c1-2-8-21(11-13-9-14(18)6-7-16(13)19)17(22)12-4-3-5-15(20)10-12/h2,6-7,9,12,15H,1,3-5,8,10-11,20H2.
What are the key properties of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide?
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide has a molecular weight of 369.28 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide is sourced from PubChem (CID 119764011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).