(5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine

C13H17F6N — CID 2330402

IUPAC(5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine
SMILESNC12C[C@H]3C[C@@H](C1)CC(C(F)(F)[C@H](F)C(F)(F)F)(C3)C2
InChIInChI=1S/C13H17F6N/c14-9(13(17,18)19)12(15,16)10-2-7-1-8(3-10)5-11(20,4-7)6-10/h7-9H,1-6,20H2/t7-,8+,9-,10?,11?/m0/s1
InChIKeyWGKDOLVCXSFLIV-HHSKQIGOSA-N
MW301.27 g/mol
LogP3.82
Rot. Bonds2

About (5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine

(5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine (PubChem CID 2330402) has the molecular formula C13H17F6N and a molecular weight of 301.27 g/mol. Its IUPAC name is (5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine.

Molecular Properties

Compound Name(5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine
PubChem CID2330402
Molecular FormulaC13H17F6N
Molecular Weight301.27 g/mol
Exact Mass301.13
IUPAC Name(5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine
SMILESNC12C[C@H]3C[C@@H](C1)CC(C(F)(F)[C@H](F)C(F)(F)F)(C3)C2
InChIInChI=1S/C13H17F6N/c14-9(13(17,18)19)12(15,16)10-2-7-1-8(3-10)5-11(20,4-7)6-10/h7-9H,1-6,20H2/t7-,8+,9-,10?,11?/m0/s1
InChIKeyWGKDOLVCXSFLIV-HHSKQIGOSA-N
XLogP3.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(5S,7S)-3-[(5S,7S)-3-amino-1-adamantyl]adamantan-1-amine
CID 56845538
(5S,7R)-3-chloroadamantan-1-amine
CID 24721241
(5S,7R)-3-bromoadamantan-1-amine
CID 97466147
1-(3-amino-1-adamantyl)ethanethiol
CID 175972280
(5S,7R)-3-(aminomethyl)adamantan-1-amine
CID 818515
1-fluoro-3-(trifluoromethyl)adamantane
CID 13401036
N-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide
CID 167818065
3-isocyanatoadamantan-1-amine
CID 18410459
(5S,7R)-3-(2-fluoroethyl)adamantan-1-amine;hydrochloride
CID 170907857
3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine
CID 142474680
(5S,7R)-1-tert-butyl-3-propan-2-yladamantane
CID 11806605
3-aminoadamantane-1-carboxamide
CID 67083536

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine?
The IUPAC name of (5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine (CID 2330402) is (5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine.
What is the SMILES notation for (5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine?
The canonical SMILES for (5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine is NC12C[C@H]3C[C@@H](C1)CC(C(F)(F)[C@H](F)C(F)(F)F)(C3)C2.
What is the InChIKey of (5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine?
The InChIKey is WGKDOLVCXSFLIV-HHSKQIGOSA-N. The full InChI is InChI=1S/C13H17F6N/c14-9(13(17,18)19)12(15,16)10-2-7-1-8(3-10)5-11(20,4-7)6-10/h7-9H,1-6,20H2/t7-,8+,9-,10?,11?/m0/s1.
What are the key properties of (5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine?
(5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine has a molecular weight of 301.27 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-[(2S)-1,1,2,3,3,3-hexafluoropropyl]adamantan-1-amine is sourced from PubChem (CID 2330402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).