1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine

C11H11ClFN — CID 63093128

IUPAC1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine
SMILESCC#CCC(N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFN/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h5-7,11H,4,14H2,1H3
InChIKeyFAKBAPSZTIBNLG-UHFFFAOYSA-N
MW211.67 g/mol
LogP2.89
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine

1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine (PubChem CID 63093128) has the molecular formula C11H11ClFN and a molecular weight of 211.67 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine
PubChem CID63093128
Molecular FormulaC11H11ClFN
Molecular Weight211.67 g/mol
Exact Mass211.06
IUPAC Name1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine
SMILESCC#CCC(N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFN/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h5-7,11H,4,14H2,1H3
InChIKeyFAKBAPSZTIBNLG-UHFFFAOYSA-N
XLogP2.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 52.89
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

1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine
CID 116830314
2-amino-2-(3-chloro-4-fluorophenyl)ethanol
CID 3564183
1-(3-chloro-4-fluorophenyl)pentane-1,4-diamine
CID 116934362
(1S)-1-(3-chloro-4-fluorophenyl)-3-fluoropropan-1-amine
CID 131492690
(1S)-1-(3-chloro-4-fluorophenyl)-2-propan-2-yloxyethanamine
CID 118021269
3-amino-3-(3-chloro-4-fluorophenyl)propan-1-ol
CID 64814499
(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171201385
(4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol
CID 171220953
1-(3-chloro-4-fluorophenyl)-3-propan-2-yloxypropan-1-amine
CID 114993091
1-(4-iodophenyl)pent-3-yn-1-amine
CID 115819140
3-(3-chloro-4-fluorophenyl)butanenitrile
CID 83637580
1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine
CID 115819719

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine (CID 63093128) is 1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine is CC#CCC(N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine?
The InChIKey is FAKBAPSZTIBNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h5-7,11H,4,14H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine?
1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine has a molecular weight of 211.67 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine is sourced from PubChem (CID 63093128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).