(2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine

C11H21FN2 — CID 170133644

IUPAC(2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine
SMILESCC[C@@H](CNC1C=C[C@H](F)CC1)NC
InChIInChI=1S/C11H21FN2/c1-3-10(13-2)8-14-11-6-4-9(12)5-7-11/h4,6,9-11,13-14H,3,5,7-8H2,1-2H3/t9-,10-,11?/m0/s1
InChIKeyJKMSUNVCFOLATH-QRHSGQBVSA-N
MW200.30 g/mol
LogP1.63
Rot. Bonds5

About (2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine

(2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine (PubChem CID 170133644) has the molecular formula C11H21FN2 and a molecular weight of 200.30 g/mol. Its IUPAC name is (2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine
PubChem CID170133644
Molecular FormulaC11H21FN2
Molecular Weight200.30 g/mol
Exact Mass200.17
IUPAC Name(2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine
SMILESCC[C@@H](CNC1C=C[C@H](F)CC1)NC
InChIInChI=1S/C11H21FN2/c1-3-10(13-2)8-14-11-6-4-9(12)5-7-11/h4,6,9-11,13-14H,3,5,7-8H2,1-2H3/t9-,10-,11?/m0/s1
InChIKeyJKMSUNVCFOLATH-QRHSGQBVSA-N
XLogP1.63
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine?
The IUPAC name of (2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine (CID 170133644) is (2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine is CC[C@@H](CNC1C=C[C@H](F)CC1)NC.
What is the InChIKey of (2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine?
The InChIKey is JKMSUNVCFOLATH-QRHSGQBVSA-N. The full InChI is InChI=1S/C11H21FN2/c1-3-10(13-2)8-14-11-6-4-9(12)5-7-11/h4,6,9-11,13-14H,3,5,7-8H2,1-2H3/t9-,10-,11?/m0/s1.
What are the key properties of (2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine?
(2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine has a molecular weight of 200.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(4R)-4-fluorocyclohex-2-en-1-yl]-2-N-methylbutane-1,2-diamine is sourced from PubChem (CID 170133644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).