N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine

C15H16ClF2N3 — CID 46993041

IUPACN-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
SMILESC=CCn1cc(CNCc2c(F)ccc(Cl)c2F)c(C)n1
InChIInChI=1S/C15H16ClF2N3/c1-3-6-21-9-11(10(2)20-21)7-19-8-12-14(17)5-4-13(16)15(12)18/h3-5,9,19H,1,6-8H2,2H3
InChIKeyROKKNCCORPWXMY-UHFFFAOYSA-N
MW311.76 g/mol
LogP3.60
Rot. Bonds6

About N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine

N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine (PubChem CID 46993041) has the molecular formula C15H16ClF2N3 and a molecular weight of 311.76 g/mol. Its IUPAC name is N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
PubChem CID46993041
Molecular FormulaC15H16ClF2N3
Molecular Weight311.76 g/mol
Exact Mass311.10
IUPAC NameN-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
SMILESC=CCn1cc(CNCc2c(F)ccc(Cl)c2F)c(C)n1
InChIInChI=1S/C15H16ClF2N3/c1-3-6-21-9-11(10(2)20-21)7-19-8-12-14(17)5-4-13(16)15(12)18/h3-5,9,19H,1,6-8H2,2H3
InChIKeyROKKNCCORPWXMY-UHFFFAOYSA-N
XLogP3.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46991536
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 46995894
4-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1,3-thiazol-2-amine
CID 46994344
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(1-phenylpyrazol-4-yl)ethanamine
CID 46993306
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 46988170
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine
CID 46986039
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(1-prop-2-enylpyrrolidin-3-yl)methanamine
CID 46989875
3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione
CID 46982598
N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
CID 46987984
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine
CID 46988532
(1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
CID 94595326
(1R)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
CID 94595327

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine?
The IUPAC name of N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine (CID 46993041) is N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine.
What is the SMILES notation for N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine?
The canonical SMILES for N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine is C=CCn1cc(CNCc2c(F)ccc(Cl)c2F)c(C)n1.
What is the InChIKey of N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine?
The InChIKey is ROKKNCCORPWXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2N3/c1-3-6-21-9-11(10(2)20-21)7-19-8-12-14(17)5-4-13(16)15(12)18/h3-5,9,19H,1,6-8H2,2H3.
What are the key properties of N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine?
N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine has a molecular weight of 311.76 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine is sourced from PubChem (CID 46993041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).