(3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine

C12H19FN2S — CID 87257708

IUPAC(3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine
SMILESN[C@H](CCNCCF)CSc1ccccc1
InChIInChI=1S/C12H19FN2S/c13-7-9-15-8-6-11(14)10-16-12-4-2-1-3-5-12/h1-5,11,15H,6-10,14H2/t11-/m1/s1
InChIKeyFDFQDYCXZQDEIW-LLVKDONJSA-N
MW242.36 g/mol
LogP2.06
Rot. Bonds8

About (3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine

(3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine (PubChem CID 87257708) has the molecular formula C12H19FN2S and a molecular weight of 242.36 g/mol. Its IUPAC name is (3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine.

Molecular Properties

Compound Name(3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine
PubChem CID87257708
Molecular FormulaC12H19FN2S
Molecular Weight242.36 g/mol
Exact Mass242.13
IUPAC Name(3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine
SMILESN[C@H](CCNCCF)CSc1ccccc1
InChIInChI=1S/C12H19FN2S/c13-7-9-15-8-6-11(14)10-16-12-4-2-1-3-5-12/h1-5,11,15H,6-10,14H2/t11-/m1/s1
InChIKeyFDFQDYCXZQDEIW-LLVKDONJSA-N
XLogP2.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine
CID 66723752
5-phenyl-1-phenylsulfanylpentan-2-amine
CID 65141833
(3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine
CID 58080194
1-phenylsulfanylbutan-2-amine
CID 24973194
1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine
CID 77220691
4-methyl-1-phenylsulfanylpentan-2-amine
CID 65142507
(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-amine
CID 71503885
ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate
CID 123488689
1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol
CID 71503886
(3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine
CID 141202422
4-(4-methoxyphenyl)-1-phenylsulfanylbutan-2-amine
CID 65444591
(2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine
CID 67251233

Frequently Asked Questions

What is the IUPAC name of (3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine?
The IUPAC name of (3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine (CID 87257708) is (3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine.
What is the SMILES notation for (3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine?
The canonical SMILES for (3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine is N[C@H](CCNCCF)CSc1ccccc1.
What is the InChIKey of (3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine?
The InChIKey is FDFQDYCXZQDEIW-LLVKDONJSA-N. The full InChI is InChI=1S/C12H19FN2S/c13-7-9-15-8-6-11(14)10-16-12-4-2-1-3-5-12/h1-5,11,15H,6-10,14H2/t11-/m1/s1.
What are the key properties of (3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine?
(3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine has a molecular weight of 242.36 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine is sourced from PubChem (CID 87257708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).