N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine

C14H17F2N — CID 113262094

IUPACN-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(C)c1cc(F)cc(F)c1
InChIInChI=1S/C14H17F2N/c1-4-6-14(5-2)17-10(3)11-7-12(15)9-13(16)8-11/h1,7-10,14,17H,5-6H2,2-3H3
InChIKeyGRVMXHSPBFZUHO-UHFFFAOYSA-N
MW237.29 g/mol
LogP3.42
Rot. Bonds5

About N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine

N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine (PubChem CID 113262094) has the molecular formula C14H17F2N and a molecular weight of 237.29 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine
PubChem CID113262094
Molecular FormulaC14H17F2N
Molecular Weight237.29 g/mol
Exact Mass237.13
IUPAC NameN-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(C)c1cc(F)cc(F)c1
InChIInChI=1S/C14H17F2N/c1-4-6-14(5-2)17-10(3)11-7-12(15)9-13(16)8-11/h1,7-10,14,17H,5-6H2,2-3H3
InChIKeyGRVMXHSPBFZUHO-UHFFFAOYSA-N
XLogP3.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 53.42
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-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine
CID 115723530
N-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine
CID 114415397
N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine
CID 115776759
N-[1-(4-fluorophenyl)ethyl]pent-4-yn-2-amine
CID 115664214
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine
CID 115723594
3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol
CID 107715435
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine
CID 115723643
N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine
CID 113477133
N-[(1R)-1-(3,5-difluorophenyl)ethyl]propan-2-amine
CID 97051252
N-[1-(3-fluorophenyl)propan-2-yl]hex-5-yn-3-amine
CID 113262082
N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine
CID 113262096
3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide
CID 115660003

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine?
The IUPAC name of N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine (CID 113262094) is N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine?
The canonical SMILES for N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine is C#CCC(CC)NC(C)c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine?
The InChIKey is GRVMXHSPBFZUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N/c1-4-6-14(5-2)17-10(3)11-7-12(15)9-13(16)8-11/h1,7-10,14,17H,5-6H2,2-3H3.
What are the key properties of N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine?
N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine has a molecular weight of 237.29 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine is sourced from PubChem (CID 113262094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).