(5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride

C12H21ClFN — CID 170907857

IUPAC(5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride
SMILESCl.NC12C[C@H]3C[C@@H](C1)CC(CCF)(C3)C2
InChIInChI=1S/C12H20FN.ClH/c13-2-1-11-4-9-3-10(5-11)7-12(14,6-9)8-11;/h9-10H,1-8,14H2;1H/t9-,10+,11?,12?;
InChIKeyKPURUIUXBWTRPB-QZIWBCHOSA-N
MW233.76 g/mol
LogP3.07
Rot. Bonds2

About (5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride

(5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride (PubChem CID 170907857) has the molecular formula C12H21ClFN and a molecular weight of 233.76 g/mol. Its IUPAC name is (5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride.

Molecular Properties

Compound Name(5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride
PubChem CID170907857
Molecular FormulaC12H21ClFN
Molecular Weight233.76 g/mol
Exact Mass233.13
IUPAC Name(5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride
SMILESCl.NC12C[C@H]3C[C@@H](C1)CC(CCF)(C3)C2
InChIInChI=1S/C12H20FN.ClH/c13-2-1-11-4-9-3-10(5-11)7-12(14,6-9)8-11;/h9-10H,1-8,14H2;1H/t9-,10+,11?,12?;
InChIKeyKPURUIUXBWTRPB-QZIWBCHOSA-N
XLogP3.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.76
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(5S,7R)-3-(aminomethyl)adamantan-1-amine
CID 818515
2-[3-(2-aminoethyl)-1-adamantyl]ethanamine;dihydrochloride
CID 53444440
2-[3-(2-aminoethyl)-1-adamantyl]ethanamine
CID 818513
2-[(5R,7R)-3-amino-1-adamantyl]acetic acid
CID 6939156
(5S,7S)-3-[(5S,7S)-3-amino-1-adamantyl]adamantan-1-amine
CID 56845538
(3-fluoro-1-adamantyl)methanamine;hydrochloride
CID 176689228
(5S,7R)-3-chloroadamantan-1-amine
CID 24721241
(5S,7R)-3-bromoadamantan-1-amine
CID 97466147
3-butyl-5-methyladamantan-1-amine
CID 10013787
1-butyl-3-(3-butyl-1-adamantyl)adamantane
CID 90876469
3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride
CID 72702350
2-[(5S,7R)-3-(hydroxymethyl)-1-adamantyl]ethanol
CID 853564

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride?
The IUPAC name of (5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride (CID 170907857) is (5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride.
What is the SMILES notation for (5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride?
The canonical SMILES for (5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride is Cl.NC12C[C@H]3C[C@@H](C1)CC(CCF)(C3)C2.
What is the InChIKey of (5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride?
The InChIKey is KPURUIUXBWTRPB-QZIWBCHOSA-N. The full InChI is InChI=1S/C12H20FN.ClH/c13-2-1-11-4-9-3-10(5-11)7-12(14,6-9)8-11;/h9-10H,1-8,14H2;1H/t9-,10+,11?,12?;.
What are the key properties of (5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride?
(5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride has a molecular weight of 233.76 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride is sourced from PubChem (CID 170907857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).