N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine

C16H20FN — CID 113477133

IUPACN-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C16H20FN/c1-3-5-15(4-2)18-16(12-6-7-12)13-8-10-14(17)11-9-13/h1,8-12,15-16,18H,4-7H2,2H3
InChIKeyFYBROFRBJPVXBR-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.67
Rot. Bonds6

About N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine

N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine (PubChem CID 113477133) has the molecular formula C16H20FN and a molecular weight of 245.34 g/mol. Its IUPAC name is N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine
PubChem CID113477133
Molecular FormulaC16H20FN
Molecular Weight245.34 g/mol
Exact Mass245.16
IUPAC NameN-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C16H20FN/c1-3-5-15(4-2)18-16(12-6-7-12)13-8-10-14(17)11-9-13/h1,8-12,15-16,18H,4-7H2,2H3
InChIKeyFYBROFRBJPVXBR-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine
CID 114414872
N-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine
CID 114160632
N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine
CID 113262094
N-[1-(4-fluorophenyl)ethyl]pent-4-yn-2-amine
CID 115664214
(1R)-1-cyclohexyl-N-[cyclopropyl-(4-fluorophenyl)methyl]ethanamine
CID 81384662
N-[cyclopropyl-(4-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 60946052
N-[cyclopropyl-(4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 43761828
ethyl 2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propanoate
CID 61498267
(1R)-N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(4-fluorophenyl)ethanamine
CID 81351699
2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3-methylbutanamide
CID 106344221
1-fluoro-4-pent-4-yn-2-ylbenzene
CID 83930939
N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43763011

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine?
The IUPAC name of N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine (CID 113477133) is N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine?
The canonical SMILES for N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine is C#CCC(CC)NC(c1ccc(F)cc1)C1CC1.
What is the InChIKey of N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine?
The InChIKey is FYBROFRBJPVXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN/c1-3-5-15(4-2)18-16(12-6-7-12)13-8-10-14(17)11-9-13/h1,8-12,15-16,18H,4-7H2,2H3.
What are the key properties of N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine?
N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine has a molecular weight of 245.34 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine is sourced from PubChem (CID 113477133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).