(1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine

C13H25FN2 — CID 118018657

IUPAC(1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine
SMILESC[C@@H](CC(C)(C)N)[C@@H](N)C1=CC[C@H](F)CC1
InChIInChI=1S/C13H25FN2/c1-9(8-13(2,3)16)12(15)10-4-6-11(14)7-5-10/h4,9,11-12H,5-8,15-16H2,1-3H3/t9-,11-,12+/m0/s1
InChIKeyMHKKUURCOORSCM-ZMLRMANQSA-N
MW228.35 g/mol
LogP2.53
Rot. Bonds4

About (1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine

(1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine (PubChem CID 118018657) has the molecular formula C13H25FN2 and a molecular weight of 228.35 g/mol. Its IUPAC name is (1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine.

Molecular Properties

Compound Name(1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine
PubChem CID118018657
Molecular FormulaC13H25FN2
Molecular Weight228.35 g/mol
Exact Mass228.20
IUPAC Name(1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine
SMILESC[C@@H](CC(C)(C)N)[C@@H](N)C1=CC[C@H](F)CC1
InChIInChI=1S/C13H25FN2/c1-9(8-13(2,3)16)12(15)10-4-6-11(14)7-5-10/h4,9,11-12H,5-8,15-16H2,1-3H3/t9-,11-,12+/m0/s1
InChIKeyMHKKUURCOORSCM-ZMLRMANQSA-N
XLogP2.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 52.53
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 (1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine?
The IUPAC name of (1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine (CID 118018657) is (1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine.
What is the SMILES notation for (1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine?
The canonical SMILES for (1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine is C[C@@H](CC(C)(C)N)[C@@H](N)C1=CC[C@H](F)CC1.
What is the InChIKey of (1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine?
The InChIKey is MHKKUURCOORSCM-ZMLRMANQSA-N. The full InChI is InChI=1S/C13H25FN2/c1-9(8-13(2,3)16)12(15)10-4-6-11(14)7-5-10/h4,9,11-12H,5-8,15-16H2,1-3H3/t9-,11-,12+/m0/s1.
What are the key properties of (1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine?
(1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine has a molecular weight of 228.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(4R)-4-fluorocyclohexen-1-yl]-2,4-dimethylpentane-1,4-diamine is sourced from PubChem (CID 118018657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).