1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine

C15H19ClFN — CID 114886581

IUPAC1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine
SMILESC#CCCCC(NCCC)c1cc(Cl)ccc1F
InChIInChI=1S/C15H19ClFN/c1-3-5-6-7-15(18-10-4-2)13-11-12(16)8-9-14(13)17/h1,8-9,11,15,18H,4-7,10H2,2H3
InChIKeyDKLWKKBRHSMBSM-UHFFFAOYSA-N
MW267.77 g/mol
LogP4.32
Rot. Bonds7

About 1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine

1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine (PubChem CID 114886581) has the molecular formula C15H19ClFN and a molecular weight of 267.77 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine
PubChem CID114886581
Molecular FormulaC15H19ClFN
Molecular Weight267.77 g/mol
Exact Mass267.12
IUPAC Name1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine
SMILESC#CCCCC(NCCC)c1cc(Cl)ccc1F
InChIInChI=1S/C15H19ClFN/c1-3-5-6-7-15(18-10-4-2)13-11-12(16)8-9-14(13)17/h1,8-9,11,15,18H,4-7,10H2,2H3
InChIKeyDKLWKKBRHSMBSM-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.77
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-fluorophenyl)-N-ethylpentan-1-amine
CID 114886331
N-[1-(5-chloro-2-fluorophenyl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 63527400
1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine
CID 105033689
1-(5-chloro-2-fluorophenyl)-3-methyl-N-propylpentan-1-amine
CID 114886503
1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine
CID 114977026
1-(2-methylfuran-3-yl)-N-propylhex-5-yn-1-amine
CID 104790484
1-(5-bromo-2-fluorophenyl)-N-propylbutan-1-amine
CID 79742839
1-(2-chlorophenyl)-N-propylpent-4-yn-1-amine
CID 63655900
1-(5-chloro-2-methylphenyl)-5-methyl-N-propylhexan-1-amine
CID 105028577
1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine
CID 105034068
1-(4-chloro-2,5-difluorophenyl)-N-propylpentan-1-amine
CID 115833076
1-(3-bromo-5-fluorophenyl)-N-propylhex-5-yn-1-amine
CID 113374344

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine (CID 114886581) is 1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine is C#CCCCC(NCCC)c1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine?
The InChIKey is DKLWKKBRHSMBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN/c1-3-5-6-7-15(18-10-4-2)13-11-12(16)8-9-14(13)17/h1,8-9,11,15,18H,4-7,10H2,2H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine?
1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine has a molecular weight of 267.77 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine is sourced from PubChem (CID 114886581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).