2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine

C12H22FN — CID 139323969

IUPAC2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine
SMILESCCC1(F)C=C[C@@H](C(C)(C)CN)CC1
InChIInChI=1S/C12H22FN/c1-4-12(13)7-5-10(6-8-12)11(2,3)9-14/h5,7,10H,4,6,8-9,14H2,1-3H3/t10-,12?/m1/s1
InChIKeyWNHDCXVPLJQJQW-RWANSRKNSA-N
MW199.31 g/mol
LogP3.06
Rot. Bonds3

About 2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine

2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine (PubChem CID 139323969) has the molecular formula C12H22FN and a molecular weight of 199.31 g/mol. Its IUPAC name is 2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine
PubChem CID139323969
Molecular FormulaC12H22FN
Molecular Weight199.31 g/mol
Exact Mass199.17
IUPAC Name2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine
SMILESCCC1(F)C=C[C@@H](C(C)(C)CN)CC1
InChIInChI=1S/C12H22FN/c1-4-12(13)7-5-10(6-8-12)11(2,3)9-14/h5,7,10H,4,6,8-9,14H2,1-3H3/t10-,12?/m1/s1
InChIKeyWNHDCXVPLJQJQW-RWANSRKNSA-N
XLogP3.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine?
The IUPAC name of 2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine (CID 139323969) is 2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine?
The canonical SMILES for 2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine is CCC1(F)C=C[C@@H](C(C)(C)CN)CC1.
What is the InChIKey of 2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine?
The InChIKey is WNHDCXVPLJQJQW-RWANSRKNSA-N. The full InChI is InChI=1S/C12H22FN/c1-4-12(13)7-5-10(6-8-12)11(2,3)9-14/h5,7,10H,4,6,8-9,14H2,1-3H3/t10-,12?/m1/s1.
What are the key properties of 2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine?
2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine has a molecular weight of 199.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-4-ethyl-4-fluorocyclohex-2-en-1-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 139323969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).